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

C23H29N3O5 — CID 70401707

IUPAC2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)Nc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-3-31-23(30)20(15-14-18-10-6-4-7-11-18)24-17(2)22(29)26(16-21(27)28)25-19-12-8-5-9-13-19/h4-13,17,20,24-25H,3,14-16H2,1-2H3,(H,27,28)/t17-,20?/m0/s1
InChIKeyYXGPSCHHVXEHON-DIMJTDRSSA-N
MW427.50 g/mol
LogP2.47
Rot. Bonds12

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

2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid (PubChem CID 70401707) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
PubChem CID70401707
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)Nc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-3-31-23(30)20(15-14-18-10-6-4-7-11-18)24-17(2)22(29)26(16-21(27)28)25-19-12-8-5-9-13-19/h4-13,17,20,24-25H,3,14-16H2,1-2H3,(H,27,28)/t17-,20?/m0/s1
InChIKeyYXGPSCHHVXEHON-DIMJTDRSSA-N
XLogP2.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 20833024
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
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-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
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
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70523347
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 89202792

Frequently Asked Questions

What is the IUPAC name of 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid (CID 70401707) is 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)Nc1ccccc1.
What is the InChIKey of 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The InChIKey is YXGPSCHHVXEHON-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-31-23(30)20(15-14-18-10-6-4-7-11-18)24-17(2)22(29)26(16-21(27)28)25-19-12-8-5-9-13-19/h4-13,17,20,24-25H,3,14-16H2,1-2H3,(H,27,28)/t17-,20?/m0/s1.
What are the key properties of 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 70401707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).