(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid

C14H13NO4S — CID 66513184

IUPAC(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
SMILESCOC(=O)c1cc(-c2ccc([C@H](N)C(=O)O)cc2)cs1
InChIInChI=1S/C14H13NO4S/c1-19-14(18)11-6-10(7-20-11)8-2-4-9(5-3-8)12(15)13(16)17/h2-7,12H,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyFDAZMMYCCLWWGA-LBPRGKRZSA-N
MW291.33 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid

(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid (PubChem CID 66513184) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
PubChem CID66513184
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
SMILESCOC(=O)c1cc(-c2ccc([C@H](N)C(=O)O)cc2)cs1
InChIInChI=1S/C14H13NO4S/c1-19-14(18)11-6-10(7-20-11)8-2-4-9(5-3-8)12(15)13(16)17/h2-7,12H,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyFDAZMMYCCLWWGA-LBPRGKRZSA-N
XLogP2.29
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
methyl 4-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylate
CID 53217994
methyl 4-(3-ethylphenyl)thiophene-2-carboxylate
CID 174626867
4-(4-bromophenyl)thiophene-2-carboxylic acid
CID 2757170
(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid
CID 66513431
amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
CID 174448906
methyl 4-(3-chloro-5-hydroxyphenyl)thiophene-2-carboxylate
CID 53221429
2-amino-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 77129028
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
CID 166086486
2-amino-2-[4-(3-chlorophenyl)phenyl]acetic acid
CID 77129538
5-(5-methoxycarbonylthiophen-3-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 53223876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid (CID 66513184) is (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid is COC(=O)c1cc(-c2ccc([C@H](N)C(=O)O)cc2)cs1.
What is the InChIKey of (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid?
The InChIKey is FDAZMMYCCLWWGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(18)11-6-10(7-20-11)8-2-4-9(5-3-8)12(15)13(16)17/h2-7,12H,15H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid?
(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid is sourced from PubChem (CID 66513184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).