(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid

C9H17NO4 — CID 154944935

IUPAC(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@H](C(=O)O)[C@H](O)C(C)C
InChIInChI=1S/C9H17NO4/c1-4-6(11)10-7(9(13)14)8(12)5(2)3/h5,7-8,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-,8+/m0/s1
InChIKeyRIEUQDUIGUUNNX-JGVFFNPUSA-N
MW203.24 g/mol
LogP-0.02
Rot. Bonds5

About (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid

(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid (PubChem CID 154944935) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
PubChem CID154944935
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@H](C(=O)O)[C@H](O)C(C)C
InChIInChI=1S/C9H17NO4/c1-4-6(11)10-7(9(13)14)8(12)5(2)3/h5,7-8,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-,8+/m0/s1
InChIKeyRIEUQDUIGUUNNX-JGVFFNPUSA-N
XLogP-0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
3-methyl-2-(propanoylamino)butanamide
CID 22574980
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
3-hydroxy-2-(propanoylamino)-N-propan-2-ylbutanamide
CID 142455323
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid (CID 154944935) is (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid is CCC(=O)N[C@H](C(=O)O)[C@H](O)C(C)C.
What is the InChIKey of (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid?
The InChIKey is RIEUQDUIGUUNNX-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-6(11)10-7(9(13)14)8(12)5(2)3/h5,7-8,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid?
(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 154944935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).