(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid

C10H20N2O4 — CID 107826100

IUPAC(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-4-7(2)12(3)10(16)11-8(5-6-13)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyKLQMKEBQPHCMFO-MQWKRIRWSA-N
MW232.28 g/mol
LogP0.26
Rot. Bonds6

About (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107826100) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107826100
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-4-7(2)12(3)10(16)11-8(5-6-13)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyKLQMKEBQPHCMFO-MQWKRIRWSA-N
XLogP0.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194747
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2R)-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pentanoic acid
CID 107566606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid (CID 107826100) is (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid is CCC(C)N(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is KLQMKEBQPHCMFO-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-4-7(2)12(3)10(16)11-8(5-6-13)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107826100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).