(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

C16H22N2O4 — CID 139663590

IUPAC(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C2(N)CCCC2)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-22-12-6-4-11(5-7-12)10-13(14(19)20)18-15(21)16(17)8-2-3-9-16/h4-7,13H,2-3,8-10,17H2,1H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyKTUWUBOYQHSSAU-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.08
Rot. Bonds6

About (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 139663590) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID139663590
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C2(N)CCCC2)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-22-12-6-4-11(5-7-12)10-13(14(19)20)18-15(21)16(17)8-2-3-9-16/h4-7,13H,2-3,8-10,17H2,1H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyKTUWUBOYQHSSAU-ZDUSSCGKSA-N
XLogP1.08
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10598176
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 139663590) is (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)C2(N)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is KTUWUBOYQHSSAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-12-6-4-11(5-7-12)10-13(14(19)20)18-15(21)16(17)8-2-3-9-16/h4-7,13H,2-3,8-10,17H2,1H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 139663590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).