(2S)-4-acetyloxy-2-(propylamino)butanoic acid

C9H17NO4 — CID 150823529

IUPAC(2S)-4-acetyloxy-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CCOC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-5-10-8(9(12)13)4-6-14-7(2)11/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyKKKZBLKACKZXTQ-QMMMGPOBSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds7

About (2S)-4-acetyloxy-2-(propylamino)butanoic acid

(2S)-4-acetyloxy-2-(propylamino)butanoic acid (PubChem CID 150823529) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-4-acetyloxy-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-acetyloxy-2-(propylamino)butanoic acid
PubChem CID150823529
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-4-acetyloxy-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CCOC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-5-10-8(9(12)13)4-6-14-7(2)11/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyKKKZBLKACKZXTQ-QMMMGPOBSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 21715
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(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 10241074
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
N-Butanoyl-L-Homoserine
CID 53822564
(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic Acid
CID 10080645
3-Ethoxycarbonylaziridine-2-carboxylic acid
CID 15199485
(2S)-2-amino-3-[[(1S)-1-carboxy-2-[[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl]amino]ethyl]amino]propanoic acid
CID 137643342
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]amino]butanedioic acid
CID 137657806
2-(Butylamido)-4-hydroxybutanoic acid
CID 443436
N-Ethyl-L-aspartic acid
CID 15275465
O-Butyl-l-homoserine
CID 22213630

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyloxy-2-(propylamino)butanoic acid?
The IUPAC name of (2S)-4-acetyloxy-2-(propylamino)butanoic acid (CID 150823529) is (2S)-4-acetyloxy-2-(propylamino)butanoic acid.
What is the SMILES notation for (2S)-4-acetyloxy-2-(propylamino)butanoic acid?
The canonical SMILES for (2S)-4-acetyloxy-2-(propylamino)butanoic acid is CCCN[C@@H](CCOC(C)=O)C(=O)O.
What is the InChIKey of (2S)-4-acetyloxy-2-(propylamino)butanoic acid?
The InChIKey is KKKZBLKACKZXTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-5-10-8(9(12)13)4-6-14-7(2)11/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-4-acetyloxy-2-(propylamino)butanoic acid?
(2S)-4-acetyloxy-2-(propylamino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyloxy-2-(propylamino)butanoic acid is sourced from PubChem (CID 150823529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).