(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid

C9H17NO4 — CID 97304447

IUPAC(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid
SMILESCOC[C@@H](NC(C)=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-6(4-9(12)13)8(5-14-3)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-,8+/m0/s1
InChIKeyLGSVUJHXNYIJOP-POYBYMJQSA-N
MW203.24 g/mol
LogP0.25
Rot. Bonds6

About (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid

(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid (PubChem CID 97304447) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid
PubChem CID97304447
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid
SMILESCOC[C@@H](NC(C)=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-6(4-9(12)13)8(5-14-3)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-,8+/m0/s1
InChIKeyLGSVUJHXNYIJOP-POYBYMJQSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
3-acetamido-4-methylpentanoic acid
CID 22460001
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421
3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 118873564
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
2-amino-3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 81101107
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid?
The IUPAC name of (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid (CID 97304447) is (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid.
What is the SMILES notation for (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid?
The canonical SMILES for (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid is COC[C@@H](NC(C)=O)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid?
The InChIKey is LGSVUJHXNYIJOP-POYBYMJQSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(4-9(12)13)8(5-14-3)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-,8+/m0/s1.
What are the key properties of (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid?
(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid is sourced from PubChem (CID 97304447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).