2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid

C24H36N2O5 — CID 13145559

IUPAC2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
SMILESCCCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C24H36N2O5/c1-3-4-16-31-24(30)21(15-14-19-10-6-5-7-11-19)25-18(2)23(29)26(17-22(27)28)20-12-8-9-13-20/h5-7,10-11,18,20-21,25H,3-4,8-9,12-17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyXSHOXIUCPQRBPE-RXVVDRJESA-N
MW432.56 g/mol
LogP3.16
Rot. Bonds13

About 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid

2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid (PubChem CID 13145559) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
PubChem CID13145559
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
SMILESCCCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C24H36N2O5/c1-3-4-16-31-24(30)21(15-14-19-10-6-5-7-11-19)25-18(2)23(29)26(17-22(27)28)20-12-8-9-13-20/h5-7,10-11,18,20-21,25H,3-4,8-9,12-17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyXSHOXIUCPQRBPE-RXVVDRJESA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 20833024
(2S)-2-[[(2S)-1-[carboxymethyl(cyclopentyl)amino]-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoic acid
CID 13145563
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid
CID 57002525
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 142974762
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
(2S)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 88614239
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid (CID 13145559) is 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid is CCCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CCCC1.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid?
The InChIKey is XSHOXIUCPQRBPE-RXVVDRJESA-N. The full InChI is InChI=1S/C24H36N2O5/c1-3-4-16-31-24(30)21(15-14-19-10-6-5-7-11-19)25-18(2)23(29)26(17-22(27)28)20-12-8-9-13-20/h5-7,10-11,18,20-21,25H,3-4,8-9,12-17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid?
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid has a molecular weight of 432.56 g/mol, XLogP of 3.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid is sourced from PubChem (CID 13145559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).