4-(1-hydroxypropan-2-ylamino)butanoic acid

C7H15NO3 — CID 43499958

IUPAC4-(1-hydroxypropan-2-ylamino)butanoic acid
SMILESCC(CO)NCCCC(=O)O
InChIInChI=1S/C7H15NO3/c1-6(5-9)8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11)
InChIKeyPHQGJAPRFZDWIH-UHFFFAOYSA-N
MW161.20 g/mol
LogP-0.18
Rot. Bonds6

About 4-(1-hydroxypropan-2-ylamino)butanoic acid

4-(1-hydroxypropan-2-ylamino)butanoic acid (PubChem CID 43499958) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylamino)butanoic acid
PubChem CID43499958
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name4-(1-hydroxypropan-2-ylamino)butanoic acid
SMILESCC(CO)NCCCC(=O)O
InChIInChI=1S/C7H15NO3/c1-6(5-9)8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11)
InChIKeyPHQGJAPRFZDWIH-UHFFFAOYSA-N
XLogP-0.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1-hydroxypropan-2-ylamino)butanoic 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

5-(1-methylsulfanylpropan-2-ylamino)pentanoic acid
CID 103266088
5-(5-methylhexan-2-ylamino)pentanoic acid
CID 103252184
(10R)-10-(2-hydroxyethylamino)undecanoic acid
CID 102119671
4-(6-hydroxyhexylamino)pentanoic acid
CID 107849657
carbamic acid;2-(2-hydroxyethylamino)propan-1-ol
CID 88506214
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798
(4R)-4-[(4-methoxy-4-oxobutyl)amino]pentanoic acid
CID 87857187
4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
CID 43473353
(2S)-2-(hexylamino)propan-1-ol
CID 88509072
2-(1-hydroxypropan-2-ylamino)acetic acid;2-(propylamino)acetic acid
CID 160542223
4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473366
(2S)-2-hydroxy-4-[[(2R)-4-[[(2R)-1-hydroxypropan-2-yl]amino]butan-2-yl]amino]butanoic acid
CID 146208300

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylamino)butanoic acid?
The IUPAC name of 4-(1-hydroxypropan-2-ylamino)butanoic acid (CID 43499958) is 4-(1-hydroxypropan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(1-hydroxypropan-2-ylamino)butanoic acid is CC(CO)NCCCC(=O)O.
What is the InChIKey of 4-(1-hydroxypropan-2-ylamino)butanoic acid?
The InChIKey is PHQGJAPRFZDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-6(5-9)8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-(1-hydroxypropan-2-ylamino)butanoic acid?
4-(1-hydroxypropan-2-ylamino)butanoic acid has a molecular weight of 161.20 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylamino)butanoic acid is sourced from PubChem (CID 43499958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).