S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate

C23H31N3O2S — CID 20662164

IUPACS-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate
SMILESCCc1ccccc1SC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C23H31N3O2S/c1-2-18-11-6-7-13-21(18)29-23(28)20(12-8-16-24)26-22(27)19(25)15-14-17-9-4-3-5-10-17/h3-7,9-11,13,19-20H,2,8,12,14-16,24-25H2,1H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyOTUVSDPDPRYDMP-PMACEKPBSA-N
MW413.59 g/mol
LogP3.05
Rot. Bonds11

About S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate

S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate (PubChem CID 20662164) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate.

Molecular Properties

Compound NameS-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate
PubChem CID20662164
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameS-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate
SMILESCCc1ccccc1SC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C23H31N3O2S/c1-2-18-11-6-7-13-21(18)29-23(28)20(12-8-16-24)26-22(27)19(25)15-14-17-9-4-3-5-10-17/h3-7,9-11,13,19-20H,2,8,12,14-16,24-25H2,1H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyOTUVSDPDPRYDMP-PMACEKPBSA-N
XLogP3.05
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
(2S)-2,5-diamino-N-[(3R)-2-oxo-5-phenyl-1-quinoxalin-6-ylpentan-3-yl]pentanamide
CID 123654597
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate?
The IUPAC name of S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate (CID 20662164) is S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate.
What is the SMILES notation for S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate?
The canonical SMILES for S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate is CCc1ccccc1SC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate?
The InChIKey is OTUVSDPDPRYDMP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-2-18-11-6-7-13-21(18)29-23(28)20(12-8-16-24)26-22(27)19(25)15-14-17-9-4-3-5-10-17/h3-7,9-11,13,19-20H,2,8,12,14-16,24-25H2,1H3,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate?
S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate has a molecular weight of 413.59 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate is sourced from PubChem (CID 20662164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).