(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid

C12H24N2O4 — CID 107839256

IUPAC(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCN(C(=O)NC[C@H](O)C(=O)O)C(C)CC
InChIInChI=1S/C12H24N2O4/c1-4-6-7-14(9(3)5-2)12(18)13-8-10(15)11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyVICBDHXXXASOAO-AXDSSHIGSA-N
MW260.33 g/mol
LogP1.04
Rot. Bonds8

About (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107839256) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107839256
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCN(C(=O)NC[C@H](O)C(=O)O)C(C)CC
InChIInChI=1S/C12H24N2O4/c1-4-6-7-14(9(3)5-2)12(18)13-8-10(15)11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyVICBDHXXXASOAO-AXDSSHIGSA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
2-[[butan-2-yl(butyl)carbamoyl]amino]propanoic acid
CID 55004578
(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 104966078
3-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66167624
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 107839205
1-[[[butan-2-yl(butyl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451466
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 66168049
(2S)-2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 107839292
2-[[[butan-2-yl(2-methoxyethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221138
2-[[butan-2-yl(butyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 62474515
3-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66165725

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 107839256) is (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid is CCCCN(C(=O)NC[C@H](O)C(=O)O)C(C)CC.
What is the InChIKey of (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is VICBDHXXXASOAO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-6-7-14(9(3)5-2)12(18)13-8-10(15)11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).