4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid

C20H19BrN2O4 — CID 2897477

IUPAC4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O4/c21-16-10-5-4-9-15(16)19(26)23-17(13-14-7-2-1-3-8-14)20(27)22-12-6-11-18(24)25/h1-5,7-10,13H,6,11-12H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyRXGRXELXPVBJRT-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.20
Rot. Bonds8

About 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid

4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid (PubChem CID 2897477) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
PubChem CID2897477
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O4/c21-16-10-5-4-9-15(16)19(26)23-17(13-14-7-2-1-3-8-14)20(27)22-12-6-11-18(24)25/h1-5,7-10,13H,6,11-12H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyRXGRXELXPVBJRT-UHFFFAOYSA-N
XLogP3.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
CID 2887889
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid (CID 2897477) is 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid?
The InChIKey is RXGRXELXPVBJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-16-10-5-4-9-15(16)19(26)23-17(13-14-7-2-1-3-8-14)20(27)22-12-6-11-18(24)25/h1-5,7-10,13H,6,11-12H2,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid?
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid has a molecular weight of 431.29 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2897477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).