(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide

C16H25Cl2N3OS — CID 10022522

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2N3OS/c1-3-10(2)15(20-8-12(19)9-23)16(22)21-7-11-5-4-6-13(17)14(11)18/h4-6,10,12,15,20,23H,3,7-9,19H2,1-2H3,(H,21,22)/t10?,12-,15+/m1/s1
InChIKeyDGTFNAFXRTYEDI-KAPROSIYSA-N
MW378.37 g/mol
LogP2.87
Rot. Bonds9

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide

(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide (PubChem CID 10022522) has the molecular formula C16H25Cl2N3OS and a molecular weight of 378.37 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide
PubChem CID10022522
Molecular FormulaC16H25Cl2N3OS
Molecular Weight378.37 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2N3OS/c1-3-10(2)15(20-8-12(19)9-23)16(22)21-7-11-5-4-6-13(17)14(11)18/h4-6,10,12,15,20,23H,3,7-9,19H2,1-2H3,(H,21,22)/t10?,12-,15+/m1/s1
InChIKeyDGTFNAFXRTYEDI-KAPROSIYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide (CID 10022522) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide is CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide?
The InChIKey is DGTFNAFXRTYEDI-KAPROSIYSA-N. The full InChI is InChI=1S/C16H25Cl2N3OS/c1-3-10(2)15(20-8-12(19)9-23)16(22)21-7-11-5-4-6-13(17)14(11)18/h4-6,10,12,15,20,23H,3,7-9,19H2,1-2H3,(H,21,22)/t10?,12-,15+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide has a molecular weight of 378.37 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-[(2,3-dichlorophenyl)methyl]-3-methylpentanamide is sourced from PubChem (CID 10022522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).