(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid

C12H21N3O4 — CID 107824651

IUPAC(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid
SMILESNCC1CCCCC1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c13-6-7-3-1-2-4-8(7)11(17)15-9(12(18)19)5-10(14)16/h7-9H,1-6,13H2,(H2,14,16)(H,15,17)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyZKPKIYGSKBGIQD-HACHORDNSA-N
MW271.32 g/mol
LogP-0.80
Rot. Bonds6

About (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid (PubChem CID 107824651) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid
PubChem CID107824651
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid
SMILESNCC1CCCCC1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c13-6-7-3-1-2-4-8(7)11(17)15-9(12(18)19)5-10(14)16/h7-9H,1-6,13H2,(H2,14,16)(H,15,17)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyZKPKIYGSKBGIQD-HACHORDNSA-N
XLogP-0.80
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Lipoamide C
CID 54581178
(S)-2-((R)-2-Cyclohexylmethyl-3-hydroxycarbamoyl-propionylamino)-propionic acid
CID 10447524
Lipoamide B
CID 54581177
Lipoamide A
CID 54585095
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
Cis-2-(Carboxymethyl-carbamoyl)-cyclohexanecarboxylic acid
CID 44375195
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 10589190
CID 76152430
CID 76152430
CID 76152431
CID 76152431
CID 76153820
CID 76153820
N-Lauroyl Asparagine
CID 18318650
Lauroylasparagine
CID 53832428

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid (CID 107824651) is (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid is NCC1CCCCC1C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZKPKIYGSKBGIQD-HACHORDNSA-N. The full InChI is InChI=1S/C12H21N3O4/c13-6-7-3-1-2-4-8(7)11(17)15-9(12(18)19)5-10(14)16/h7-9H,1-6,13H2,(H2,14,16)(H,15,17)(H,18,19)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107824651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).