(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

C30H28F3N3O5S — CID 170587486

IUPAC(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C(C)(C)CSc4cccc(C(F)(F)F)c4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H28F3N3O5S/c1-29(2,17-42-20-9-5-8-19(16-20)30(31,32)33)27(40)34-23(26(38)39)15-18-7-4-11-22-21(18)10-6-12-24(22)36-25(37)13-14-35(3)28(36)41/h4-14,16,23H,15,17H2,1-3H3,(H,34,40)(H,38,39)/t23-/m0/s1
InChIKeyYKOYRHNRPHKHCU-QHCPKHFHSA-N
MW599.63 g/mol
LogP4.64
Rot. Bonds9

About (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170587486) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
PubChem CID170587486
Molecular FormulaC30H28F3N3O5S
Molecular Weight599.63 g/mol
Exact Mass599.17
IUPAC Name(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C(C)(C)CSc4cccc(C(F)(F)F)c4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H28F3N3O5S/c1-29(2,17-42-20-9-5-8-19(16-20)30(31,32)33)27(40)34-23(26(38)39)15-18-7-4-11-22-21(18)10-6-12-24(22)36-25(37)13-14-35(3)28(36)41/h4-14,16,23H,15,17H2,1-3H3,(H,34,40)(H,38,39)/t23-/m0/s1
InChIKeyYKOYRHNRPHKHCU-QHCPKHFHSA-N
XLogP4.64
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid
CID 177292160
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587434
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
CID 170588636
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid
CID 170588575
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[3-methyl-2,6-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]naphthalen-1-yl]propanoic acid
CID 170588500
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
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CID 60651104
3-(3-bromophenyl)sulfanyl-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 134120038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170587486) is (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C(C)(C)CSc4cccc(C(F)(F)F)c4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The InChIKey is YKOYRHNRPHKHCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-29(2,17-42-20-9-5-8-19(16-20)30(31,32)33)27(40)34-23(26(38)39)15-18-7-4-11-22-21(18)10-6-12-24(22)36-25(37)13-14-35(3)28(36)41/h4-14,16,23H,15,17H2,1-3H3,(H,34,40)(H,38,39)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 599.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).