(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid

C13H22N2O5 — CID 22822514

IUPAC(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h8-10H,1-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyMXPXWMNAIUTBAQ-UWVGGRQHSA-N
MW286.33 g/mol
LogP0.33
Rot. Bonds7

About (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid (PubChem CID 22822514) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
PubChem CID22822514
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h8-10H,1-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyMXPXWMNAIUTBAQ-UWVGGRQHSA-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

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512512
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512534
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512535
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512533
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 59936843

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid (CID 22822514) is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid?
The InChIKey is MXPXWMNAIUTBAQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h8-10H,1-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-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-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22822514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).