3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid

C10H18N2O4 — CID 107222087

IUPAC3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h6-8,13H,1-5,11H2,(H,12,16)(H,14,15)/t6?,7-,8-/m1/s1
InChIKeyFWCCCSJLRXCPBP-SPDVFEMOSA-N
MW230.26 g/mol
LogP-0.79
Rot. Bonds4

About 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid

3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 107222087) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
PubChem CID107222087
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h6-8,13H,1-5,11H2,(H,12,16)(H,14,15)/t6?,7-,8-/m1/s1
InChIKeyFWCCCSJLRXCPBP-SPDVFEMOSA-N
XLogP-0.79
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]butanediamide
CID 107221602
2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]butanamide
CID 107221502
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
2-amino-N-(2-hydroxycyclohexyl)-4-methylsulfonylbutanamide
CID 62359811
(2S)-2-amino-N-(2-hydroxycycloheptyl)-4-phenylbutanamide
CID 104984765
(2R)-2-amino-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 104905091
5-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-methyl-5-oxopentanoic acid
CID 107214806
2-amino-N-(2-hydroxycyclohexyl)-3,3-dimethylbutanamide
CID 68925169
(2S)-2-amino-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methylpentanamide
CID 107221962
N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbutanamide
CID 104957388
2-(aminomethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4,4-dimethylpentanamide
CID 107472961
2-amino-3-[(2-hydroxycyclohexyl)amino]propanoic acid
CID 103249845

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid (CID 107222087) is 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is FWCCCSJLRXCPBP-SPDVFEMOSA-N. The full InChI is InChI=1S/C10H18N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h6-8,13H,1-5,11H2,(H,12,16)(H,14,15)/t6?,7-,8-/m1/s1.
What are the key properties of 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107222087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).