(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide

C16H19N3O2S — CID 45379601

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C16H19N3O2S/c17-13(9-11-5-2-1-3-6-11)16(21)19-14(15(18)20)10-12-7-4-8-22-12/h1-8,13-14H,9-10,17H2,(H2,18,20)(H,19,21)/t13-,14-/m0/s1
InChIKeyAJKMRCMTERIZBE-KBPBESRZSA-N
MW317.41 g/mol
LogP0.83
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide (PubChem CID 45379601) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide
PubChem CID45379601
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C16H19N3O2S/c17-13(9-11-5-2-1-3-6-11)16(21)19-14(15(18)20)10-12-7-4-8-22-12/h1-8,13-14H,9-10,17H2,(H2,18,20)(H,19,21)/t13-,14-/m0/s1
InChIKeyAJKMRCMTERIZBE-KBPBESRZSA-N
XLogP0.83
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide (CID 45379601) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide is NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is AJKMRCMTERIZBE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O2S/c17-13(9-11-5-2-1-3-6-11)16(21)19-14(15(18)20)10-12-7-4-8-22-12/h1-8,13-14H,9-10,17H2,(H2,18,20)(H,19,21)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 317.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 45379601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).