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

C14H16F3N3O3S — CID 10428779

IUPAC(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c15-14(16,17)13(23)20-10(7-24)12(22)19-9(11(18)21)6-8-4-2-1-3-5-8/h1-5,9-10,24H,6-7H2,(H2,18,21)(H,19,22)(H,20,23)/t9-,10-/m0/s1
InChIKeyNWSWANFQYXALDR-UWVGGRQHSA-N
MW363.36 g/mol
LogP0.18
Rot. Bonds7

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

(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide (PubChem CID 10428779) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
PubChem CID10428779
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c15-14(16,17)13(23)20-10(7-24)12(22)19-9(11(18)21)6-8-4-2-1-3-5-8/h1-5,9-10,24H,6-7H2,(H2,18,21)(H,19,22)(H,20,23)/t9-,10-/m0/s1
InChIKeyNWSWANFQYXALDR-UWVGGRQHSA-N
XLogP0.18
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide with MolForge

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Related Compounds

4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 145454073
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145453649
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide?
The IUPAC name of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide (CID 10428779) is (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide?
The canonical SMILES for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide?
The InChIKey is NWSWANFQYXALDR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c15-14(16,17)13(23)20-10(7-24)12(22)19-9(11(18)21)6-8-4-2-1-3-5-8/h1-5,9-10,24H,6-7H2,(H2,18,21)(H,19,22)(H,20,23)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide?
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 363.36 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 10428779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).