(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid

C20H20N2O5 — CID 2279565

IUPAC(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(20(25)26)21-19(24)17(12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b17-12-/t13-/m0/s1
InChIKeyUNRLELSKZAXZJI-IGWPVBGESA-N
MW368.39 g/mol
LogP2.06
Rot. Bonds7

About (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid

(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 2279565) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID2279565
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(20(25)26)21-19(24)17(12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b17-12-/t13-/m0/s1
InChIKeyUNRLELSKZAXZJI-IGWPVBGESA-N
XLogP2.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 6851257
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 6361002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid (CID 2279565) is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid is COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is UNRLELSKZAXZJI-IGWPVBGESA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(20(25)26)21-19(24)17(12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b17-12-/t13-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2279565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).