(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid

C17H22BrNO4 — CID 18671422

IUPAC(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1ccccc1Br
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19(11-7-6-10-15(20)21)12-13-8-4-5-9-14(13)18/h4-6,8-10H,7,11-12H2,1-3H3,(H,20,21)/b10-6+
InChIKeyFDLBSVRTDLKDKI-UXBLZVDNSA-N
MW384.27 g/mol
LogP4.22
Rot. Bonds6

About (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid

(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (PubChem CID 18671422) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
PubChem CID18671422
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1ccccc1Br
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19(11-7-6-10-15(20)21)12-13-8-4-5-9-14(13)18/h4-6,8-10H,7,11-12H2,1-3H3,(H,20,21)/b10-6+
InChIKeyFDLBSVRTDLKDKI-UXBLZVDNSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
CID 11028225
tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
CID 135076112
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The IUPAC name of (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (CID 18671422) is (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The canonical SMILES for (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid is CC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1ccccc1Br.
What is the InChIKey of (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The InChIKey is FDLBSVRTDLKDKI-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19(11-7-6-10-15(20)21)12-13-8-4-5-9-14(13)18/h4-6,8-10H,7,11-12H2,1-3H3,(H,20,21)/b10-6+.
What are the key properties of (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid has a molecular weight of 384.27 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid is sourced from PubChem (CID 18671422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).