2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid

C12H16N2O3S — CID 87482713

IUPAC2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H](CS)NCc1ccccc1
InChIInChI=1S/C12H16N2O3S/c15-11(16)7-14-12(17)10(8-18)13-6-9-4-2-1-3-5-9/h1-5,10,13,18H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyJFVIOPWEOSDXJZ-SNVBAGLBSA-N
MW268.34 g/mol
LogP0.28
Rot. Bonds7

About 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid

2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 87482713) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID87482713
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H](CS)NCc1ccccc1
InChIInChI=1S/C12H16N2O3S/c15-11(16)7-14-12(17)10(8-18)13-6-9-4-2-1-3-5-9/h1-5,10,13,18H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyJFVIOPWEOSDXJZ-SNVBAGLBSA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 18220005
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18260738
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18482042
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
CID 951097
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid (CID 87482713) is 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H](CS)NCc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is JFVIOPWEOSDXJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(16)7-14-12(17)10(8-18)13-6-9-4-2-1-3-5-9/h1-5,10,13,18H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid?
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 268.34 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 87482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).