2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid

C14H11Br2NO4S — CID 102841122

IUPAC2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCc1ccccc1
InChIInChI=1S/C14H11Br2NO4S/c15-9-6-10(22-12(9)16)11(13(18)19)17-14(20)21-7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,20)(H,18,19)
InChIKeyRPZGGDQHGJWRQJ-UHFFFAOYSA-N
MW449.12 g/mol
LogP4.33
Rot. Bonds5

About 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 102841122) has the molecular formula C14H11Br2NO4S and a molecular weight of 449.12 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID102841122
Molecular FormulaC14H11Br2NO4S
Molecular Weight449.12 g/mol
Exact Mass446.88
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCc1ccccc1
InChIInChI=1S/C14H11Br2NO4S/c15-9-6-10(22-12(9)16)11(13(18)19)17-14(20)21-7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,20)(H,18,19)
InChIKeyRPZGGDQHGJWRQJ-UHFFFAOYSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.12
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
CID 22757837
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 101100300
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 104862940
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
2-(2,3-difluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103663648
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 102841122) is 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)c1cc(Br)c(Br)s1)OCc1ccccc1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is RPZGGDQHGJWRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4S/c15-9-6-10(22-12(9)16)11(13(18)19)17-14(20)21-7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,20)(H,18,19).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 449.12 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 102841122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).