methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate

C13H17NO3 — CID 838061

IUPACmethyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17-3/h5-9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyYJHYLLFMJRSQLU-VIFPVBQESA-N
MW235.28 g/mol
LogP2.46
Rot. Bonds4

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

methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate (PubChem CID 838061) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
PubChem CID838061
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17-3/h5-9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyYJHYLLFMJRSQLU-VIFPVBQESA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
methyl 2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetate
CID 46569462
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448
N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylbutanamide
CID 42948482
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate
CID 22976536
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate (CID 838061) is methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate is CC[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate?
The InChIKey is YJHYLLFMJRSQLU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17-3/h5-9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate?
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 838061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).