(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid

C9H17NO5 — CID 14305494

IUPAC(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)[C@H](C)[C@H](N)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C9H17NO5/c1-4(9(14)15-3)7(10)6(5(2)11)8(12)13/h4-7,11H,10H2,1-3H3,(H,12,13)/t4-,5+,6-,7+/m1/s1
InChIKeyYMQQHBVXILHXRN-UCROKIRRSA-N
MW219.24 g/mol
LogP-0.80
Rot. Bonds5

About (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid

(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid (PubChem CID 14305494) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
PubChem CID14305494
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)[C@H](C)[C@H](N)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C9H17NO5/c1-4(9(14)15-3)7(10)6(5(2)11)8(12)13/h4-7,11H,10H2,1-3H3,(H,12,13)/t4-,5+,6-,7+/m1/s1
InChIKeyYMQQHBVXILHXRN-UCROKIRRSA-N
XLogP-0.80
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
2,3-dihydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560140
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid (CID 14305494) is (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid is COC(=O)[C@H](C)[C@H](N)[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is YMQQHBVXILHXRN-UCROKIRRSA-N. The full InChI is InChI=1S/C9H17NO5/c1-4(9(14)15-3)7(10)6(5(2)11)8(12)13/h4-7,11H,10H2,1-3H3,(H,12,13)/t4-,5+,6-,7+/m1/s1.
What are the key properties of (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid?
(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 219.24 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 14305494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).