methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate

C20H20BrNO3 — CID 101185729

IUPACmethyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1Br)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H20BrNO3/c1-4-16(15-12-8-9-13-17(15)21)20(2,19(24)25-3)22-18(23)14-10-6-5-7-11-14/h4-13,16H,1H2,2-3H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyRLXBFPUPXGEHAD-OXJNMPFZSA-N
MW402.29 g/mol
LogP4.08
Rot. Bonds6

About methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate

methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate (PubChem CID 101185729) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate
PubChem CID101185729
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namemethyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1Br)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H20BrNO3/c1-4-16(15-12-8-9-13-17(15)21)20(2,19(24)25-3)22-18(23)14-10-6-5-7-11-14/h4-13,16H,1H2,2-3H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyRLXBFPUPXGEHAD-OXJNMPFZSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-Bromophenyl)formamido]-3-phenylpropanoic acid
CID 699211
Methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 4267186
Methyl 2-[3-[(4-bromobenzoyl)amino]propanoylamino]-3-phenylpropanoate
CID 16284602
(S)-2-(2-Bromo-benzoylamino)-4-phenyl-butyric acid
CID 44264661
Ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127039681
Methyl 1-benzamido-2-phenylcyclopropane-1-carboxylate
CID 13045392
(2R)-2-[(2-Bromophenyl)formamido]-3-phenylpropanoic acid
CID 699212
(S)-3-Biphenyl-4-yl-2-(2-bromo-benzoylamino)-propionic acid
CID 44264753
l-Leucine, N-(4-bromobenzoyl)-, methyl ester
CID 531408
l-Phenylalanine, N-(4-bromobenzoyl)-, methyl ester
CID 531411
methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
CID 154718197
N-Benzoyl-alpha-methyl-L-phenylalanine
CID 10379086

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate (CID 101185729) is methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate is C=C[C@@H](c1ccccc1Br)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate?
The InChIKey is RLXBFPUPXGEHAD-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-4-16(15-12-8-9-13-17(15)21)20(2,19(24)25-3)22-18(23)14-10-6-5-7-11-14/h4-13,16H,1H2,2-3H3,(H,22,23)/t16-,20+/m0/s1.
What are the key properties of methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate?
methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate has a molecular weight of 402.29 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate is sourced from PubChem (CID 101185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).