3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid

C17H18N2O3S — CID 10496660

IUPAC3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid
SMILESN[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18N2O3S/c18-15(10-23)16(20)19-9-11-3-1-4-12(7-11)13-5-2-6-14(8-13)17(21)22/h1-8,15,23H,9-10,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyHFHBATSYSPNHFQ-HNNXBMFYSA-N
MW330.41 g/mol
LogP1.93
Rot. Bonds6

About 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid

3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid (PubChem CID 10496660) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid
PubChem CID10496660
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid
SMILESN[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18N2O3S/c18-15(10-23)16(20)19-9-11-3-1-4-12(7-11)13-5-2-6-14(8-13)17(21)22/h1-8,15,23H,9-10,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyHFHBATSYSPNHFQ-HNNXBMFYSA-N
XLogP1.93
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid (CID 10496660) is 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid is N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is HFHBATSYSPNHFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c18-15(10-23)16(20)19-9-11-3-1-4-12(7-11)13-5-2-6-14(8-13)17(21)22/h1-8,15,23H,9-10,18H2,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid?
3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).