(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid

C14H18F3NO3 — CID 170711177

IUPAC(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21)/t9?,10?,11-/m0/s1
InChIKeyYHXGAOWAEDMIQS-ILDUYXDCSA-N
MW305.30 g/mol
LogP2.15
Rot. Bonds4

About (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid (PubChem CID 170711177) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
PubChem CID170711177
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21)/t9?,10?,11-/m0/s1
InChIKeyYHXGAOWAEDMIQS-ILDUYXDCSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 140117307
tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate
CID 170711187
3-Methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
CID 174161949
2-[2-Methylpentanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257719
2-[4-Methylpentanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257806
2-[2-Carboxyethyl-(2,2,2-trifluoroacetyl)amino]-4-methylpentanoic acid
CID 82325863
4-methyl-2-(2,2,2-trifluoro-N-methylacetamido)pentanoic acid
CID 110834694
2-[(3,3-Difluorocyclobutanecarbonyl)-methylamino]acetic acid
CID 119346107
2-[(3,3-Difluorocyclobutanecarbonyl)-methylamino]propanoic acid
CID 119358265
(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid
CID 119360875
(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid
CID 119363162
2-[(3,3-Difluorocyclobutanecarbonyl)-propylamino]acetic acid
CID 120327941

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid (CID 170711177) is (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The InChIKey is YHXGAOWAEDMIQS-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 170711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).