benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate

C23H25FN4O3 — CID 164527488

IUPACbenzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
SMILESCC(C)n1nncc1-c1cc(F)cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25FN4O3/c1-15(2)28-21(13-26-27-28)18-9-19(11-20(24)10-18)22(29)25-12-16(3)23(30)31-14-17-7-5-4-6-8-17/h4-11,13,15-16H,12,14H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyVCPNPSUPBJRARO-MRXNPFEDSA-N
MW424.48 g/mol
LogP3.77
Rot. Bonds8

About benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate

benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate (PubChem CID 164527488) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
PubChem CID164527488
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Namebenzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
SMILESCC(C)n1nncc1-c1cc(F)cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25FN4O3/c1-15(2)28-21(13-26-27-28)18-9-19(11-20(24)10-18)22(29)25-12-16(3)23(30)31-14-17-7-5-4-6-8-17/h4-11,13,15-16H,12,14H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyVCPNPSUPBJRARO-MRXNPFEDSA-N
XLogP3.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 164527122
benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164527780
benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate
CID 164526849
benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526873
benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
CID 123998542
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164526971
3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
CID 164527758
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate?
The IUPAC name of benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate (CID 164527488) is benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate is CC(C)n1nncc1-c1cc(F)cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate?
The InChIKey is VCPNPSUPBJRARO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15(2)28-21(13-26-27-28)18-9-19(11-20(24)10-18)22(29)25-12-16(3)23(30)31-14-17-7-5-4-6-8-17/h4-11,13,15-16H,12,14H2,1-3H3,(H,25,29)/t16-/m1/s1.
What are the key properties of benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate?
benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate has a molecular weight of 424.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 164527488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).