2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C26H31F3N2O5S — CID 87919685

IUPAC2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CS)C(=O)N(CC(=O)O)C1CCCC(Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O3S.C2HF3O2/c25-22(16-30)24(29)26(15-23(27)28)21-8-4-5-18(14-21)13-17-9-11-20(12-10-17)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-7,9-12,18,21-22,30H,4-5,8,13-16,25H2,(H,27,28);(H,6,7)/t18?,21?,22-;/m0./s1
InChIKeyUTWSFACZIMFOFC-WREPYHRZSA-N
MW540.60 g/mol
LogP4.26
Rot. Bonds8

About 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 87919685) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID87919685
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC Name2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CS)C(=O)N(CC(=O)O)C1CCCC(Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O3S.C2HF3O2/c25-22(16-30)24(29)26(15-23(27)28)21-8-4-5-18(14-21)13-17-9-11-20(12-10-17)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-7,9-12,18,21-22,30H,4-5,8,13-16,25H2,(H,27,28);(H,6,7)/t18?,21?,22-;/m0./s1
InChIKeyUTWSFACZIMFOFC-WREPYHRZSA-N
XLogP4.26
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 87919685) is 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid is N[C@@H](CS)C(=O)N(CC(=O)O)C1CCCC(Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UTWSFACZIMFOFC-WREPYHRZSA-N. The full InChI is InChI=1S/C24H30N2O3S.C2HF3O2/c25-22(16-30)24(29)26(15-23(27)28)21-8-4-5-18(14-21)13-17-9-11-20(12-10-17)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-7,9-12,18,21-22,30H,4-5,8,13-16,25H2,(H,27,28);(H,6,7)/t18?,21?,22-;/m0./s1.
What are the key properties of 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 540.60 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87919685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).