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

C12H22N2O4 — CID 107839972

IUPAC(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(CC1CCCC1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-14(8-9-4-2-3-5-9)12(18)13-7-6-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyAVXUOARPDNILAV-JTQLQIEISA-N
MW258.32 g/mol
LogP0.65
Rot. Bonds6

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

(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839972) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839972
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(CC1CCCC1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-14(8-9-4-2-3-5-9)12(18)13-7-6-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyAVXUOARPDNILAV-JTQLQIEISA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410
1-(cyclohexylmethyl)-1-methyl-3-propylurea
CID 115583089
4-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007560
4-[[cyclopentyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838455
(2S)-4-[[cyclopropylmethyl(propyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838868
1,3-bis(cyclopentylmethyl)-1-methylurea
CID 71882536
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
(2S)-4-[[cyclopentyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840486
4-[[cyclopentyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840485
2-methyl-4-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 80541148
(2S)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838520

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 107839972) is (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is CN(CC1CCCC1)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is AVXUOARPDNILAV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4/c1-14(8-9-4-2-3-5-9)12(18)13-7-6-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).