2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid

C16H20F3N3O4 — CID 71525637

IUPAC2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26)/t12-/m0/s1
InChIKeyWGOPETHLVCCHMW-LBPRGKRZSA-N
MW375.35 g/mol
LogP2.44
Rot. Bonds7

About 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (PubChem CID 71525637) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
PubChem CID71525637
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26)/t12-/m0/s1
InChIKeyWGOPETHLVCCHMW-LBPRGKRZSA-N
XLogP2.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Leucinamide
CID 445369
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981
Acetyl trifluoromethylphenyl valylglycine, dl-
CID 10269877
N-(Trifluoroacetyl)-L-Valyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 445372
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (CID 71525637) is 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The InChIKey is WGOPETHLVCCHMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid has a molecular weight of 375.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 71525637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).