(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid

C20H21NO5 — CID 163069387

IUPAC(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
SMILESCOc1cc(C=CC(=O)NC[C@@H](CC(=O)O)c2ccccc2)ccc1O
InChIInChI=1S/C20H21NO5/c1-26-18-11-14(7-9-17(18)22)8-10-19(23)21-13-16(12-20(24)25)15-5-3-2-4-6-15/h2-11,16,22H,12-13H2,1H3,(H,21,23)(H,24,25)/t16-/m1/s1
InChIKeyINIMXTMRPDDBBA-MRXNPFEDSA-N
MW355.39 g/mol
LogP2.79
Rot. Bonds8

About (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid

(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid (PubChem CID 163069387) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
PubChem CID163069387
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
SMILESCOc1cc(C=CC(=O)NC[C@@H](CC(=O)O)c2ccccc2)ccc1O
InChIInChI=1S/C20H21NO5/c1-26-18-11-14(7-9-17(18)22)8-10-19(23)21-13-16(12-20(24)25)15-5-3-2-4-6-15/h2-11,16,22H,12-13H2,1H3,(H,21,23)(H,24,25)/t16-/m1/s1
InChIKeyINIMXTMRPDDBBA-MRXNPFEDSA-N
XLogP2.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.79
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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
N-[5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 78102622
(E)-3-(3,4-dimethoxyphenyl)-N-(5-hydroxy-3-phenylpentyl)prop-2-enamide
CID 121112229
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
CID 59407356
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid?
The IUPAC name of (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid (CID 163069387) is (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid.
What is the SMILES notation for (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid?
The canonical SMILES for (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid is COc1cc(C=CC(=O)NC[C@@H](CC(=O)O)c2ccccc2)ccc1O.
What is the InChIKey of (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid?
The InChIKey is INIMXTMRPDDBBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO5/c1-26-18-11-14(7-9-17(18)22)8-10-19(23)21-13-16(12-20(24)25)15-5-3-2-4-6-15/h2-11,16,22H,12-13H2,1H3,(H,21,23)(H,24,25)/t16-/m1/s1.
What are the key properties of (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid?
(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid is sourced from PubChem (CID 163069387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).