(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide

C16H23N3O3S2 — CID 46882169

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O3S2/c1-24-8-7-12(18-14(20)10-23)16(22)19-13(15(17)21)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H2,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1
InChIKeyBQPLGKSFJPHSSG-STQMWFEESA-N
MW369.51 g/mol
LogP0.37
Rot. Bonds10

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide (PubChem CID 46882169) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide
PubChem CID46882169
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O3S2/c1-24-8-7-12(18-14(20)10-23)16(22)19-13(15(17)21)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H2,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1
InChIKeyBQPLGKSFJPHSSG-STQMWFEESA-N
XLogP0.37
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide (CID 46882169) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide is CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide?
The InChIKey is BQPLGKSFJPHSSG-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-24-8-7-12(18-14(20)10-23)16(22)19-13(15(17)21)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H2,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide has a molecular weight of 369.51 g/mol, XLogP of 0.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanamide is sourced from PubChem (CID 46882169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).