5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride

C15H15Cl2NO4S — CID 66724976

IUPAC5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(C(=O)O)cs2)c1
InChIInChI=1S/C15H14ClNO4S.ClH/c16-12-2-1-8(9(6-17)5-14(18)19)3-11(12)13-4-10(7-22-13)15(20)21;/h1-4,7,9H,5-6,17H2,(H,18,19)(H,20,21);1H/t9-;/m0./s1
InChIKeyAYYDABIKHPEJCO-FVGYRXGTSA-N
MW376.26 g/mol
LogP3.71
Rot. Bonds6

About 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride

5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride (PubChem CID 66724976) has the molecular formula C15H15Cl2NO4S and a molecular weight of 376.26 g/mol. Its IUPAC name is 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
PubChem CID66724976
Molecular FormulaC15H15Cl2NO4S
Molecular Weight376.26 g/mol
Exact Mass375.01
IUPAC Name5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(C(=O)O)cs2)c1
InChIInChI=1S/C15H14ClNO4S.ClH/c16-12-2-1-8(9(6-17)5-14(18)19)3-11(12)13-4-10(7-22-13)15(20)21;/h1-4,7,9H,5-6,17H2,(H,18,19)(H,20,21);1H/t9-;/m0./s1
InChIKeyAYYDABIKHPEJCO-FVGYRXGTSA-N
XLogP3.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride (CID 66724976) is 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride is Cl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(C(=O)O)cs2)c1.
What is the InChIKey of 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride?
The InChIKey is AYYDABIKHPEJCO-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H14ClNO4S.ClH/c16-12-2-1-8(9(6-17)5-14(18)19)3-11(12)13-4-10(7-22-13)15(20)21;/h1-4,7,9H,5-6,17H2,(H,18,19)(H,20,21);1H/t9-;/m0./s1.
What are the key properties of 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride?
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride has a molecular weight of 376.26 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66724976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).