(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

C21H19BrN2O4 — CID 138732804

IUPAC(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC/C(=C\C#N)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-15(11-12-23)13-21(19(25)26,17-7-9-18(22)10-8-17)24-20(27)28-14-16-5-3-2-4-6-16/h2-11H,13-14H2,1H3,(H,24,27)(H,25,26)/b15-11+/t21-/m1/s1
InChIKeyKEVWSMVBQBABFE-RKZJEGACSA-N
MW443.30 g/mol
LogP4.52
Rot. Bonds7

About (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 138732804) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID138732804
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC/C(=C\C#N)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-15(11-12-23)13-21(19(25)26,17-7-9-18(22)10-8-17)24-20(27)28-14-16-5-3-2-4-6-16/h2-11H,13-14H2,1H3,(H,24,27)(H,25,26)/b15-11+/t21-/m1/s1
InChIKeyKEVWSMVBQBABFE-RKZJEGACSA-N
XLogP4.52
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 138732773
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate
CID 140958424
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70054991
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium
CID 67006644
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (CID 138732804) is (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is C/C(=C\C#N)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is KEVWSMVBQBABFE-RKZJEGACSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-15(11-12-23)13-21(19(25)26,17-7-9-18(22)10-8-17)24-20(27)28-14-16-5-3-2-4-6-16/h2-11H,13-14H2,1H3,(H,24,27)(H,25,26)/b15-11+/t21-/m1/s1.
What are the key properties of (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 443.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 138732804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).