(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid

C13H22N2O5 — CID 90738461

IUPAC(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(6-10(16)17)12(20)15-8-13(7-11(18)19)4-2-1-3-5-13/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyLJGOYGCSEPFBRC-VIFPVBQESA-N
MW286.33 g/mol
LogP0.33
Rot. Bonds7

About (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid (PubChem CID 90738461) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
PubChem CID90738461
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(6-10(16)17)12(20)15-8-13(7-11(18)19)4-2-1-3-5-13/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyLJGOYGCSEPFBRC-VIFPVBQESA-N
XLogP0.33
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 103966705
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81161542
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
2-[1-[(2-propylpentanoylamino)methyl]cyclohexyl]acetic acid
CID 82984628
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
2-[1-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]cyclobutyl]acetic acid
CID 107472478
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292811
2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 90392290
ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
CID 11414953

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid (CID 90738461) is (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The InChIKey is LJGOYGCSEPFBRC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O5/c14-9(6-10(16)17)12(20)15-8-13(7-11(18)19)4-2-1-3-5-13/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90738461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).