methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate

C20H23NO3 — CID 7920421

IUPACmethyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
SMILESCCC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-4-8-17(15-9-6-5-7-10-15)19(22)21-18-13-16(20(23)24-3)12-11-14(18)2/h5-7,9-13,17H,4,8H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyAMNATPIXWFGWJU-KRWDZBQOSA-N
MW325.41 g/mol
LogP4.30
Rot. Bonds6

About methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate

methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate (PubChem CID 7920421) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
PubChem CID7920421
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
SMILESCCC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-4-8-17(15-9-6-5-7-10-15)19(22)21-18-13-16(20(23)24-3)12-11-14(18)2/h5-7,9-13,17H,4,8H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyAMNATPIXWFGWJU-KRWDZBQOSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-2-phenylpentanamide
CID 78775166
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpentanamide
CID 7697928
methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
CID 8920175
N-(3-acetamido-2-methylphenyl)-2-phenylpentanamide
CID 134019127
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate (CID 7920421) is methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate is CCC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C)c1ccccc1.
What is the InChIKey of methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate?
The InChIKey is AMNATPIXWFGWJU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-8-17(15-9-6-5-7-10-15)19(22)21-18-13-16(20(23)24-3)12-11-14(18)2/h5-7,9-13,17H,4,8H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate?
methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate is sourced from PubChem (CID 7920421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).