(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide

C15H21N3O3S — CID 5496617

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKeyAUJQAKJLNYFOHT-CMPLNLGQSA-N
MW323.42 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide (PubChem CID 5496617) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide
PubChem CID5496617
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKeyAUJQAKJLNYFOHT-CMPLNLGQSA-N
XLogP-0.12
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiorphan
CID 3132
Lisdexamfetamine
CID 11597698
Gemopatrilat
CID 9886079
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
SQ 28603
CID 123742
Thiorphan, (S)-
CID 4369380
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Cyclo(-Gly-Phe)
CID 7076549
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Leucyl-phenylalanine amide
CID 3082491
Acetamide, N-[2-oxo-1-(phenylmethyl)propyl]-
CID 227936
Phe-Met
CID 7010506

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide (CID 5496617) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide is C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide?
The InChIKey is AUJQAKJLNYFOHT-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide has a molecular weight of 323.42 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-benzyl-3-sulfanylpropanamide is sourced from PubChem (CID 5496617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).