(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide

C12H17N3O3S2 — CID 44299733

IUPAC(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CS1)C(=O)N
InChIInChI=1S/C12H17N3O3S2/c1-7(16)14-10(6-19)12(18)15-9(11(13)17)5-8-3-2-4-20-8/h2-4,9-10,19H,5-6H2,1H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1
InChIKeyOZXIYZNXXYARHF-UWVGGRQHSA-N
MW315.40 g/mol
LogP-0.10
Rot. Bonds7

About (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide

(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide (PubChem CID 44299733) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide
PubChem CID44299733
Molecular FormulaC12H17N3O3S2
Molecular Weight315.40 g/mol
Exact Mass315.07
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CS1)C(=O)N
InChIInChI=1S/C12H17N3O3S2/c1-7(16)14-10(6-19)12(18)15-9(11(13)17)5-8-3-2-4-20-8/h2-4,9-10,19H,5-6H2,1H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1
InChIKeyOZXIYZNXXYARHF-UWVGGRQHSA-N
XLogP-0.10
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity379

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.10
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 (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide?
The IUPAC name of (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide (CID 44299733) is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide?
The canonical SMILES for (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide is CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CS1)C(=O)N.
What is the InChIKey of (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide?
The InChIKey is OZXIYZNXXYARHF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-7(16)14-10(6-19)12(18)15-9(11(13)17)5-8-3-2-4-20-8/h2-4,9-10,19H,5-6H2,1H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1.
What are the key properties of (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide?
(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide has a molecular weight of 315.40 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide is sourced from PubChem (CID 44299733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).