methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C16H23FN2O4 — CID 69432169

IUPACmethyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1N)C(C)OC(C)(C)C
InChIInChI=1S/C16H23FN2O4/c1-9(23-16(2,3)4)13(15(21)22-5)19-14(20)11-7-6-10(17)8-12(11)18/h6-9,13H,18H2,1-5H3,(H,19,20)/t9?,13-/m0/s1
InChIKeyJCIDBCIMBLUBQW-NCWAPJAISA-N
MW326.37 g/mol
LogP1.88
Rot. Bonds5

About methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69432169) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID69432169
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Namemethyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1N)C(C)OC(C)(C)C
InChIInChI=1S/C16H23FN2O4/c1-9(23-16(2,3)4)13(15(21)22-5)19-14(20)11-7-6-10(17)8-12(11)18/h6-9,13H,18H2,1-5H3,(H,19,20)/t9?,13-/m0/s1
InChIKeyJCIDBCIMBLUBQW-NCWAPJAISA-N
XLogP1.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(tert-butoxy)-2-[(4-fluoro-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218521
Methyl n-(2-aminobenzoyl)glycinate
CID 273128
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218520
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}-4-fluorophenyl)formamido]butanoic acid
CID 25218535
(2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoyl}amino)-4-fluorophenyl]formamido}butanoic acid
CID 25218536
methyl (2S)-2-[(2-aminobenzoyl)amino]propanoate
CID 11984151
methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 110191319
Methyl 6-[(2-aminobenzoyl)amino]hexanoate
CID 110485214
2-((2-Aminobenzoyl)amino)propanoic acid
CID 13442364
2-amino-N-(oxolan-2-ylmethyl)benzamide
CID 3135654
Methyl 2-({2-[(4-methylbenzoyl)amino]benzoyl}amino)butanoate
CID 4411175
Methyl 4-[(2-aminobenzoyl)amino]butanoate
CID 61248136

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69432169) is methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(F)cc1N)C(C)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is JCIDBCIMBLUBQW-NCWAPJAISA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-9(23-16(2,3)4)13(15(21)22-5)19-14(20)11-7-6-10(17)8-12(11)18/h6-9,13H,18H2,1-5H3,(H,19,20)/t9?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 326.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).