(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C25H21BrN2O4 — CID 2270603

IUPAC(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21BrN2O4/c26-20-13-7-10-18(14-20)16-21(27-23(29)19-11-5-2-6-12-19)24(30)28-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16-/t22-/m1/s1
InChIKeyQRALWESROIHAHN-CSMMYAOASA-N
MW493.36 g/mol
LogP4.03
Rot. Bonds8

About (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 2270603) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID2270603
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21BrN2O4/c26-20-13-7-10-18(14-20)16-21(27-23(29)19-11-5-2-6-12-19)24(30)28-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16-/t22-/m1/s1
InChIKeyQRALWESROIHAHN-CSMMYAOASA-N
XLogP4.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594
(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 6361092
(2R)-2-[[(Z)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 2279946
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 42559145
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2887539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 2270603) is (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is QRALWESROIHAHN-CSMMYAOASA-N. The full InChI is InChI=1S/C25H21BrN2O4/c26-20-13-7-10-18(14-20)16-21(27-23(29)19-11-5-2-6-12-19)24(30)28-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16-/t22-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 493.36 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2270603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).