4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid

C23H21NO4S — CID 57391606

IUPAC4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C23H21NO4S/c24-20(22(27)28)15-29-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16(12-14-19)21(25)26/h1-14,20H,15,24H2,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyQKYAXIWENMQTNC-FQEVSTJZSA-N
MW407.49 g/mol
LogP3.82
Rot. Bonds8

About 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid

4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid (PubChem CID 57391606) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid
PubChem CID57391606
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C23H21NO4S/c24-20(22(27)28)15-29-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16(12-14-19)21(25)26/h1-14,20H,15,24H2,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyQKYAXIWENMQTNC-FQEVSTJZSA-N
XLogP3.82
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid?
The IUPAC name of 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid (CID 57391606) is 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid is N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid?
The InChIKey is QKYAXIWENMQTNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21NO4S/c24-20(22(27)28)15-29-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16(12-14-19)21(25)26/h1-14,20H,15,24H2,(H,25,26)(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid?
4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid has a molecular weight of 407.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid is sourced from PubChem (CID 57391606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).