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

C8H17NO4 — CID 106187891

IUPAC2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
SMILESCCC(NC(CO)COC)C(=O)O
InChIInChI=1S/C8H17NO4/c1-3-7(8(11)12)9-6(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyWHMFJIFVUOKQAI-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.55
Rot. Bonds7

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

2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid (PubChem CID 106187891) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
PubChem CID106187891
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
SMILESCCC(NC(CO)COC)C(=O)O
InChIInChI=1S/C8H17NO4/c1-3-7(8(11)12)9-6(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyWHMFJIFVUOKQAI-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

2-[(1-hydroxy-3-methoxypropan-2-yl)amino]pentanoic acid
CID 106190511
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
CID 106190646
methyl 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanoate
CID 106187566
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)butanamide
CID 106188743
(2S)-3-methoxy-2-(propan-2-ylamino)propan-1-ol
CID 130685651
N-(ethylcarbamoyl)-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanamide
CID 106190668
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-N-methylpropanamide
CID 106190418
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
(2S)-2-(1-methoxybutan-2-ylcarbamoylamino)pentanoic acid
CID 107567087
2-amino-3-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanoic acid
CID 106190983
2-(1-hydroxyethylamino)butanoic acid
CID 141327020
(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The IUPAC name of 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid (CID 106187891) is 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The canonical SMILES for 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid is CCC(NC(CO)COC)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
The InChIKey is WHMFJIFVUOKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-7(8(11)12)9-6(4-10)5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid?
2-[(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 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 106187891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).