(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid

C14H13BrN2O3S — CID 103995699

IUPAC(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid
SMILESO=C(NCc1ccc(Br)s1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H13BrN2O3S/c15-11-7-6-10(21-11)8-16-14(20)17-12(13(18)19)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyJQRZHLKPOKSPKR-LBPRGKRZSA-N
MW369.24 g/mol
LogP3.14
Rot. Bonds5

About (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid

(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid (PubChem CID 103995699) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid
PubChem CID103995699
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid
SMILESO=C(NCc1ccc(Br)s1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H13BrN2O3S/c15-11-7-6-10(21-11)8-16-14(20)17-12(13(18)19)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyJQRZHLKPOKSPKR-LBPRGKRZSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-phenylacetamide
CID 93434478
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-2-phenylacetamide
CID 54900213
1-[(5-bromothiophen-2-yl)methyl]-3-(2-morpholin-4-yl-1-phenylethyl)urea
CID 112818589
2-(furan-2-ylmethylcarbamoylamino)-2-phenylacetic acid
CID 61188974
2-(1,2-oxazol-5-ylmethylcarbamoylamino)-2-phenylacetic acid
CID 106420891
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
N-[(5-bromothiophen-2-yl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 33172291
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 115181064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid (CID 103995699) is (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid is O=C(NCc1ccc(Br)s1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid?
The InChIKey is JQRZHLKPOKSPKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-11-7-6-10(21-11)8-16-14(20)17-12(13(18)19)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid?
(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid has a molecular weight of 369.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 103995699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).