methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate

C14H20N2O3 — CID 107568716

IUPACmethyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
SMILESCCC[C@H](N)C(=O)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C14H20N2O3/c1-4-5-11(15)13(17)16-12-7-6-10(8-9(12)2)14(18)19-3/h6-8,11H,4-5,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyBXOJNBNMCZSEMW-NSHDSACASA-N
MW264.32 g/mol
LogP1.85
Rot. Bonds5

About methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate

methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate (PubChem CID 107568716) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
PubChem CID107568716
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
SMILESCCC[C@H](N)C(=O)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C14H20N2O3/c1-4-5-11(15)13(17)16-12-7-6-10(8-9(12)2)14(18)19-3/h6-8,11H,4-5,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyBXOJNBNMCZSEMW-NSHDSACASA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
(2R)-2-amino-N-(4-bromo-2-methylphenyl)pentanamide
CID 103793966
ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
CID 119262529
4-(2-aminopentanoylamino)-N-cyclopentyl-3-methylbenzamide
CID 119305974
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
CID 104684128
2-amino-N-(4-methoxy-2-methylphenyl)hexanamide
CID 62871713
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
2-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide
CID 119313181
methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate
CID 115286394
methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
CID 110480708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate (CID 107568716) is methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate is CCC[C@H](N)C(=O)Nc1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate?
The InChIKey is BXOJNBNMCZSEMW-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-11(15)13(17)16-12-7-6-10(8-9(12)2)14(18)19-3/h6-8,11H,4-5,15H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate?
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 107568716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).