(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide

C14H19N3O3S2 — CID 46882277

IUPAC(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CS
InChIInChI=1S/C14H19N3O3S2/c15-13(19)10(6-9-4-2-1-3-5-9)17-14(20)11(7-21)16-12(18)8-22/h1-5,10-11,21-22H,6-8H2,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyMODNIJNKFJDZCY-QWRGUYRKSA-N
MW341.46 g/mol
LogP-0.46
Rot. Bonds8

About (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide

(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 46882277) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide
PubChem CID46882277
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC Name(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CS
InChIInChI=1S/C14H19N3O3S2/c15-13(19)10(6-9-4-2-1-3-5-9)17-14(20)11(7-21)16-12(18)8-22/h1-5,10-11,21-22H,6-8H2,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyMODNIJNKFJDZCY-QWRGUYRKSA-N
XLogP-0.46
TPSA101.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
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)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide?
The IUPAC name of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide (CID 46882277) is (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide?
The canonical SMILES for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CS.
What is the InChIKey of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide?
The InChIKey is MODNIJNKFJDZCY-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c15-13(19)10(6-9-4-2-1-3-5-9)17-14(20)11(7-21)16-12(18)8-22/h1-5,10-11,21-22H,6-8H2,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide?
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 341.46 g/mol, XLogP of -0.46, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 46882277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).