(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid

C13H24N4O4 — CID 83113497

IUPAC(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN(C)C1(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)CCCC1
InChIInChI=1S/C13H24N4O4/c1-17(2)13(5-3-4-6-13)8-15-12(21)16-9(11(19)20)7-10(14)18/h9H,3-8H2,1-2H3,(H2,14,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyBDKJXOXTIKZBRY-VIFPVBQESA-N
MW300.36 g/mol
LogP-0.51
Rot. Bonds7

About (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 83113497) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID83113497
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN(C)C1(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)CCCC1
InChIInChI=1S/C13H24N4O4/c1-17(2)13(5-3-4-6-13)8-15-12(21)16-9(11(19)20)7-10(14)18/h9H,3-8H2,1-2H3,(H2,14,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyBDKJXOXTIKZBRY-VIFPVBQESA-N
XLogP-0.51
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]hexanoic acid
CID 107146456
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanoic acid
CID 107567774
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
CID 105419575
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]hexanoic acid
CID 105419510
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
(2R)-4-amino-2-[(2-methyloxolan-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 114005749
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
2-cyclopropyl-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]acetic acid
CID 83114452
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid (CID 83113497) is (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid is CN(C)C1(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)CCCC1.
What is the InChIKey of (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is BDKJXOXTIKZBRY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24N4O4/c1-17(2)13(5-3-4-6-13)8-15-12(21)16-9(11(19)20)7-10(14)18/h9H,3-8H2,1-2H3,(H2,14,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 300.36 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 83113497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).