(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

C12H17N3O3S — CID 88968357

IUPAC(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESNC(CS)C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H17N3O3S/c13-9(12(17)18)5-7-1-3-8(4-2-7)15-11(16)10(14)6-19/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyAWYGHHYADLYNRW-RGURZIINSA-N
MW283.35 g/mol
LogP-0.16
Rot. Bonds6

About (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 88968357) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
PubChem CID88968357
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESNC(CS)C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H17N3O3S/c13-9(12(17)18)5-7-1-3-8(4-2-7)15-11(16)10(14)6-19/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyAWYGHHYADLYNRW-RGURZIINSA-N
XLogP-0.16
TPSA118.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 173094516
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
CID 146277960
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (CID 88968357) is (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is NC(CS)C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is AWYGHHYADLYNRW-RGURZIINSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-9(12(17)18)5-7-1-3-8(4-2-7)15-11(16)10(14)6-19/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of -0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 88968357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).