2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid

C12H16N2O3S — CID 174949307

IUPAC2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid
SMILESNCC(=O)N(Cc1ccccc1)C(CS)C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-6-11(15)14(10(8-18)12(16)17)7-9-4-2-1-3-5-9/h1-5,10,18H,6-8,13H2,(H,16,17)
InChIKeyCXHPCPPQNWRPLV-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.36
Rot. Bonds6

About 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid

2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid (PubChem CID 174949307) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid
PubChem CID174949307
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid
SMILESNCC(=O)N(Cc1ccccc1)C(CS)C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-6-11(15)14(10(8-18)12(16)17)7-9-4-2-1-3-5-9/h1-5,10,18H,6-8,13H2,(H,16,17)
InChIKeyCXHPCPPQNWRPLV-UHFFFAOYSA-N
XLogP0.36
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
CID 118384388
2-amino-N,N-dibenzylacetamide
CID 11107897
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-amino-N-benzyl-N-formylacetamide
CID 174343019
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
2-amino-N-[4-(cyclodecapentaenyl)butan-2-yl]-N-methylacetamide
CID 123171697
2-amino-N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]acetamide;hydrochloride
CID 119309200
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
2-amino-N-benzyl-N-(3-hydroxypropyl)acetamide
CID 139387164

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid (CID 174949307) is 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid is NCC(=O)N(Cc1ccccc1)C(CS)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid?
The InChIKey is CXHPCPPQNWRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-6-11(15)14(10(8-18)12(16)17)7-9-4-2-1-3-5-9/h1-5,10,18H,6-8,13H2,(H,16,17).
What are the key properties of 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid?
2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 174949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).