(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C15H21FN2O4 — CID 141145860

IUPAC(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C15H21FN2O4/c1-8(22-15(2,3)4)12(14(20)21)18-13(19)10-6-5-9(16)7-11(10)17/h5-8,12H,17H2,1-4H3,(H,18,19)(H,20,21)/t8-,12+/m1/s1
InChIKeyDRZAZJPUJXWGQB-PELKAZGASA-N
MW312.34 g/mol
LogP1.79
Rot. Bonds5

About (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 141145860) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID141145860
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C15H21FN2O4/c1-8(22-15(2,3)4)12(14(20)21)18-13(19)10-6-5-9(16)7-11(10)17/h5-8,12H,17H2,1-4H3,(H,18,19)(H,20,21)/t8-,12+/m1/s1
InChIKeyDRZAZJPUJXWGQB-PELKAZGASA-N
XLogP1.79
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-((2-Aminobenzoyl)amino)propanoic acid
CID 13442364
2-{[2-(Benzoylamino)benzoyl]amino}butanoic acid
CID 3245012
N-(2-Aminobenzoyl)glycine
CID 3080562
Methyl 2-{[2-(benzoylamino)benzoyl]amino}butanoate
CID 2927889
Ethyl ({2-[(isopropylamino)carbonyl]phenyl}amino)(oxo)acetate
CID 2971816
Anthraniloylalanin
CID 25068369

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 141145860) is (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(F)cc1N)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is DRZAZJPUJXWGQB-PELKAZGASA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-8(22-15(2,3)4)12(14(20)21)18-13(19)10-6-5-9(16)7-11(10)17/h5-8,12H,17H2,1-4H3,(H,18,19)(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 312.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-amino-4-fluorobenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 141145860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).