(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal

C38H62N4O10 — CID 163576493

IUPAC(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal
SMILESC[C@@H](C[C@@H]1CCCC1=O)C(O)C#N.C[C@@H](C[C@@H]1CCCC1=O)C(O)C(N)=O.C[C@H](C=O)C[C@@H]1CCCC1=O.NC(=O)C(O)[C@@H](N)C[C@@H]1CCCC1=O
InChIInChI=1S/C10H17NO3.C10H15NO2.C9H16N2O3.C9H14O2/c1-6(9(13)10(11)14)5-7-3-2-4-8(7)12;1-7(10(13)6-11)5-8-3-2-4-9(8)12;10-6(8(13)9(11)14)4-5-2-1-3-7(5)12;1-7(6-10)5-8-3-2-4-9(8)11/h6-7,9,13H,2-5H2,1H3,(H2,11,14);7-8,10,13H,2-5H2,1H3;5-6,8,13H,1-4,10H2,(H2,11,14);6-8H,2-5H2,1H3/t6-,7-,9?;7-,8-,10?;5-,6-,8?;7-,8-/m0000/s1
InChIKeyGDXQTJVNYXFCFL-QCLXFTBBSA-N
MW734.93 g/mol
LogP1.99
Rot. Bonds14

About (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal

(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal (PubChem CID 163576493) has the molecular formula C38H62N4O10 and a molecular weight of 734.93 g/mol. Its IUPAC name is (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal.

Molecular Properties

Compound Name(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal
PubChem CID163576493
Molecular FormulaC38H62N4O10
Molecular Weight734.93 g/mol
Exact Mass734.45
IUPAC Name(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal
SMILESC[C@@H](C[C@@H]1CCCC1=O)C(O)C#N.C[C@@H](C[C@@H]1CCCC1=O)C(O)C(N)=O.C[C@H](C=O)C[C@@H]1CCCC1=O.NC(=O)C(O)[C@@H](N)C[C@@H]1CCCC1=O
InChIInChI=1S/C10H17NO3.C10H15NO2.C9H16N2O3.C9H14O2/c1-6(9(13)10(11)14)5-7-3-2-4-8(7)12;1-7(10(13)6-11)5-8-3-2-4-9(8)12;10-6(8(13)9(11)14)4-5-2-1-3-7(5)12;1-7(6-10)5-8-3-2-4-9(8)11/h6-7,9,13H,2-5H2,1H3,(H2,11,14);7-8,10,13H,2-5H2,1H3;5-6,8,13H,1-4,10H2,(H2,11,14);6-8H,2-5H2,1H3/t6-,7-,9?;7-,8-,10?;5-,6-,8?;7-,8-/m0000/s1
InChIKeyGDXQTJVNYXFCFL-QCLXFTBBSA-N
XLogP1.99
TPSA282.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal with MolForge

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Related Compounds

(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile
CID 163576494
2-(2-hydroxypropyl)cyclopentan-1-one
CID 79429477
2-(2-hydroxypropyl)cyclohexan-1-one
CID 15557851
4-cyclopropyl-2-hydroxy-3-methylbutanamide
CID 58846227
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542
[(3S)-1-(cyclopropylamino)-3-methyl-1-oxo-4-[(1S)-2-oxocyclopentyl]butan-2-yl] acetate
CID 163857556
2-(2,5-dimethylhexyl)cyclopentan-1-one
CID 54572047
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
CID 174460442
diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396
2-[(2-oxocyclopentyl)methyl]decanal
CID 15889850
2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
CID 134175982

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal?
The IUPAC name of (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal (CID 163576493) is (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal.
What is the SMILES notation for (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal?
The canonical SMILES for (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal is C[C@@H](C[C@@H]1CCCC1=O)C(O)C#N.C[C@@H](C[C@@H]1CCCC1=O)C(O)C(N)=O.C[C@H](C=O)C[C@@H]1CCCC1=O.NC(=O)C(O)[C@@H](N)C[C@@H]1CCCC1=O.
What is the InChIKey of (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal?
The InChIKey is GDXQTJVNYXFCFL-QCLXFTBBSA-N. The full InChI is InChI=1S/C10H17NO3.C10H15NO2.C9H16N2O3.C9H14O2/c1-6(9(13)10(11)14)5-7-3-2-4-8(7)12;1-7(10(13)6-11)5-8-3-2-4-9(8)12;10-6(8(13)9(11)14)4-5-2-1-3-7(5)12;1-7(6-10)5-8-3-2-4-9(8)11/h6-7,9,13H,2-5H2,1H3,(H2,11,14);7-8,10,13H,2-5H2,1H3;5-6,8,13H,1-4,10H2,(H2,11,14);6-8H,2-5H2,1H3/t6-,7-,9?;7-,8-,10?;5-,6-,8?;7-,8-/m0000/s1.
What are the key properties of (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal?
(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal has a molecular weight of 734.93 g/mol, XLogP of 1.99, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal is sourced from PubChem (CID 163576493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).