benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride

C31H35ClN2O3 — CID 87407188

IUPACbenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2C#N)cc1)C(=O)OCc1ccccc1.CCCCC(=O)Cl
InChIInChI=1S/C26H26N2O2.C5H9ClO/c1-19(2)25(26(29)30-18-21-8-4-3-5-9-21)28-17-20-12-14-22(15-13-20)24-11-7-6-10-23(24)16-27;1-2-3-4-5(6)7/h3-15,19,25,28H,17-18H2,1-2H3;2-4H2,1H3/t25-;/m0./s1
InChIKeyXJBKBZYOEMXMJI-UQIIZPHYSA-N
MW519.09 g/mol
LogP7.02
Rot. Bonds11

About benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride

benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride (PubChem CID 87407188) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
PubChem CID87407188
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Namebenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2C#N)cc1)C(=O)OCc1ccccc1.CCCCC(=O)Cl
InChIInChI=1S/C26H26N2O2.C5H9ClO/c1-19(2)25(26(29)30-18-21-8-4-3-5-9-21)28-17-20-12-14-22(15-13-20)24-11-7-6-10-23(24)16-27;1-2-3-4-5(6)7/h3-15,19,25,28H,17-18H2,1-2H3;2-4H2,1H3/t25-;/m0./s1
InChIKeyXJBKBZYOEMXMJI-UQIIZPHYSA-N
XLogP7.02
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 160606873
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
CID 143886533

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride?
The IUPAC name of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride (CID 87407188) is benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride.
What is the SMILES notation for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride?
The canonical SMILES for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride is CC(C)[C@H](NCc1ccc(-c2ccccc2C#N)cc1)C(=O)OCc1ccccc1.CCCCC(=O)Cl.
What is the InChIKey of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride?
The InChIKey is XJBKBZYOEMXMJI-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H26N2O2.C5H9ClO/c1-19(2)25(26(29)30-18-21-8-4-3-5-9-21)28-17-20-12-14-22(15-13-20)24-11-7-6-10-23(24)16-27;1-2-3-4-5(6)7/h3-15,19,25,28H,17-18H2,1-2H3;2-4H2,1H3/t25-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride?
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride has a molecular weight of 519.09 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride is sourced from PubChem (CID 87407188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).