(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid

C20H19F3N2O5 — CID 146629247

IUPAC(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O5/c21-20(22,23)14-7-4-8-15(11-14)24-18(28)16(9-10-17(26)27)25-19(29)30-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1
InChIKeyCODSRBRPDUKRBA-INIZCTEOSA-N
MW424.38 g/mol
LogP3.80
Rot. Bonds8

About (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid

(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 146629247) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
PubChem CID146629247
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O5/c21-20(22,23)14-7-4-8-15(11-14)24-18(28)16(9-10-17(26)27)25-19(29)30-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1
InChIKeyCODSRBRPDUKRBA-INIZCTEOSA-N
XLogP3.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146629909
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 146629247) is (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid is O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is CODSRBRPDUKRBA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c21-20(22,23)14-7-4-8-15(11-14)24-18(28)16(9-10-17(26)27)25-19(29)30-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1.
What are the key properties of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid?
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 424.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 146629247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).