methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C24H26FN5O5 — CID 164527122

IUPACmethyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCn1nncc1-c1cc(F)cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c1
InChIInChI=1S/C24H26FN5O5/c1-3-9-30-21(14-27-29-30)17-10-18(12-19(25)11-17)22(31)26-13-20(23(32)34-2)28-24(33)35-15-16-7-5-4-6-8-16/h4-8,10-12,14,20H,3,9,13,15H2,1-2H3,(H,26,31)(H,28,33)/t20-/m1/s1
InChIKeyMRLAFVCDBGYLFG-HXUWFJFHSA-N
MW483.50 g/mol
LogP2.69
Rot. Bonds10

About methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 164527122) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID164527122
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Namemethyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCn1nncc1-c1cc(F)cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c1
InChIInChI=1S/C24H26FN5O5/c1-3-9-30-21(14-27-29-30)17-10-18(12-19(25)11-17)22(31)26-13-20(23(32)34-2)28-24(33)35-15-16-7-5-4-6-8-16/h4-8,10-12,14,20H,3,9,13,15H2,1-2H3,(H,26,31)(H,28,33)/t20-/m1/s1
InChIKeyMRLAFVCDBGYLFG-HXUWFJFHSA-N
XLogP2.69
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
CID 164527488
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164527780
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
CID 123998542
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526873
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
methyl 3-[benzyl(dimethyl)silyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 69475126

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 164527122) is methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is CCCn1nncc1-c1cc(F)cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c1.
What is the InChIKey of methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MRLAFVCDBGYLFG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-3-9-30-21(14-27-29-30)17-10-18(12-19(25)11-17)22(31)26-13-20(23(32)34-2)28-24(33)35-15-16-7-5-4-6-8-16/h4-8,10-12,14,20H,3,9,13,15H2,1-2H3,(H,26,31)(H,28,33)/t20-/m1/s1.
What are the key properties of methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 483.50 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 164527122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).