methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate

C14H19ClN2O3 — CID 61173703

IUPACmethyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-8(2)12(16)13(18)17-11-6-5-9(15)7-10(11)14(19)20-3/h5-8,12H,4,16H2,1-3H3,(H,17,18)/t8?,12-/m0/s1
InChIKeyODPKKHNQUCXMEN-MYIOLCAUSA-N
MW298.77 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate

methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate (PubChem CID 61173703) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
PubChem CID61173703
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-8(2)12(16)13(18)17-11-6-5-9(15)7-10(11)14(19)20-3/h5-8,12H,4,16H2,1-3H3,(H,17,18)/t8?,12-/m0/s1
InChIKeyODPKKHNQUCXMEN-MYIOLCAUSA-N
XLogP2.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate (CID 61173703) is methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate is CCC(C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate?
The InChIKey is ODPKKHNQUCXMEN-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-8(2)12(16)13(18)17-11-6-5-9(15)7-10(11)14(19)20-3/h5-8,12H,4,16H2,1-3H3,(H,17,18)/t8?,12-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate?
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 61173703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).