(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

4-ethoxy-2-(propylamino)butanoic acid
CID 63039311
4-(3-methylbutoxy)-2-(propylamino)butanoic acid
CID 63039470
4-(2-propan-2-yloxyethoxy)-2-(propylamino)butanoic acid
CID 55144727
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
2-(propylamino)tetradecanoic acid
CID 54527307
azane;4-hydroxy-2-(propylamino)butanoic acid;hydrate;hydrochloride
CID 174910345
2-(2-propoxyethylamino)pentanoic acid
CID 106454592
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
ethyl (2R)-4-acetyloxy-2-[(2-ethoxy-2-oxoethyl)amino]butanoate
CID 87760013
(2S)-4-hydroxy-2-(propylamino)butanoic acid;sulfuric acid
CID 172821173
disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate
CID 161259430
4-(2,6-difluorophenoxy)-2-(propylamino)butanoic acid
CID 81269196

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).