(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid

C22H32N2O7 — CID 13145563

IUPAC(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(CC[C@H](N[C@@H](C)C(=O)N(CC(=O)O)C2CCCC2)C(=O)O)cc1OC
InChIInChI=1S/C22H32N2O7/c1-14(21(27)24(13-20(25)26)16-6-4-5-7-16)23-17(22(28)29)10-8-15-9-11-18(30-2)19(12-15)31-3/h9,11-12,14,16-17,23H,4-8,10,13H2,1-3H3,(H,25,26)(H,28,29)/t14-,17-/m0/s1
InChIKeyFKUNFNFQMMCXOI-YOEHRIQHSA-N
MW436.51 g/mol
LogP1.92
Rot. Bonds12

About (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid

(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid (PubChem CID 13145563) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid
PubChem CID13145563
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(CC[C@H](N[C@@H](C)C(=O)N(CC(=O)O)C2CCCC2)C(=O)O)cc1OC
InChIInChI=1S/C22H32N2O7/c1-14(21(27)24(13-20(25)26)16-6-4-5-7-16)23-17(22(28)29)10-8-15-9-11-18(30-2)19(12-15)31-3/h9,11-12,14,16-17,23H,4-8,10,13H2,1-3H3,(H,25,26)(H,28,29)/t14-,17-/m0/s1
InChIKeyFKUNFNFQMMCXOI-YOEHRIQHSA-N
XLogP1.92
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 70552632
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
2-[cyclobutyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 146135252
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
ethyl 3-[cyclopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-2-methylpropanoate
CID 84559233
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]propanamide
CID 132613155
methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
CID 54372305
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764
2-[acetyl(cyclopentyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113159345
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 132613158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid (CID 13145563) is (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid is COc1ccc(CC[C@H](N[C@@H](C)C(=O)N(CC(=O)O)C2CCCC2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid?
The InChIKey is FKUNFNFQMMCXOI-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-14(21(27)24(13-20(25)26)16-6-4-5-7-16)23-17(22(28)29)10-8-15-9-11-18(30-2)19(12-15)31-3/h9,11-12,14,16-17,23H,4-8,10,13H2,1-3H3,(H,25,26)(H,28,29)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid?
(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid has a molecular weight of 436.51 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 13145563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).