3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid

C8H17NO4 — CID 106190646

IUPAC3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
SMILESCOCC(CO)NC(C)CC(=O)O
InChIInChI=1S/C8H17NO4/c1-6(3-8(11)12)9-7(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyBHMGORWMGYORRB-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.55
Rot. Bonds7

About 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid

3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid (PubChem CID 106190646) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
PubChem CID106190646
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
SMILESCOCC(CO)NC(C)CC(=O)O
InChIInChI=1S/C8H17NO4/c1-6(3-8(11)12)9-7(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyBHMGORWMGYORRB-UHFFFAOYSA-N
XLogP-0.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methoxy-2-(propan-2-ylamino)propan-1-ol
CID 130685651
methyl 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanoate
CID 106187566
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
CID 106187891
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-N-methylpropanamide
CID 106190418
2-bromo-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methylbutanamide
CID 106186138
3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanoic acid
CID 79249096
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]pentanoic acid
CID 106190511
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-N-(2-methylpropyl)propanamide
CID 106190666
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)butanamide
CID 106188743
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
CID 106188319
N-(ethylcarbamoyl)-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanamide
CID 106190668
6-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-2-methylheptanamide
CID 106188485

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid (CID 106190646) is 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid is COCC(CO)NC(C)CC(=O)O.
What is the InChIKey of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The InChIKey is BHMGORWMGYORRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-6(3-8(11)12)9-7(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid has a molecular weight of 191.23 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 106190646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).