4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid

C16H15NO4S — CID 54369742

IUPAC4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid
SMILESNC(C(=O)O)c1ccc(C(=O)O)cc1SCc1ccccc1
InChIInChI=1S/C16H15NO4S/c17-14(16(20)21)12-7-6-11(15(18)19)8-13(12)22-9-10-4-2-1-3-5-10/h1-8,14H,9,17H2,(H,18,19)(H,20,21)
InChIKeyUSHULPJQEYYRDH-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.76
Rot. Bonds6

About 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid

4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid (PubChem CID 54369742) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid
PubChem CID54369742
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid
SMILESNC(C(=O)O)c1ccc(C(=O)O)cc1SCc1ccccc1
InChIInChI=1S/C16H15NO4S/c17-14(16(20)21)12-7-6-11(15(18)19)8-13(12)22-9-10-4-2-1-3-5-10/h1-8,14H,9,17H2,(H,18,19)(H,20,21)
InChIKeyUSHULPJQEYYRDH-UHFFFAOYSA-N
XLogP2.76
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
4-amino-3-benzylsulfanylbenzamide
CID 55189643
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
2-amino-2-[4-(phenylsulfanylmethyl)phenyl]acetic acid
CID 155934555
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
CID 174863541
(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230

Frequently Asked Questions

What is the IUPAC name of 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid?
The IUPAC name of 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid (CID 54369742) is 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid.
What is the SMILES notation for 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid?
The canonical SMILES for 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid is NC(C(=O)O)c1ccc(C(=O)O)cc1SCc1ccccc1.
What is the InChIKey of 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid?
The InChIKey is USHULPJQEYYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-14(16(20)21)12-7-6-11(15(18)19)8-13(12)22-9-10-4-2-1-3-5-10/h1-8,14H,9,17H2,(H,18,19)(H,20,21).
What are the key properties of 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid?
4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid is sourced from PubChem (CID 54369742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).