methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

C21H21ClFN5O3 — CID 129147743

IUPACmethyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](N)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C21H21ClFN5O3/c1-31-21(30)18(24)10-15(26-20(29)19-11-25-28-27-19)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,11,15,18H,8,10,24H2,1H3,(H,26,29)(H,25,27,28)/t15-,18-/m1/s1
InChIKeyNKQBLXZRCBRRDI-CRAIPNDOSA-N
MW445.88 g/mol
LogP2.50
Rot. Bonds8

About methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 129147743) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID129147743
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Namemethyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](N)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C21H21ClFN5O3/c1-31-21(30)18(24)10-15(26-20(29)19-11-25-28-27-19)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,11,15,18H,8,10,24H2,1H3,(H,26,29)(H,25,27,28)/t15-,18-/m1/s1
InChIKeyNKQBLXZRCBRRDI-CRAIPNDOSA-N
XLogP2.50
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate with MolForge

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Related Compounds

methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259154
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118253970

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (CID 129147743) is methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is COC(=O)[C@H](N)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is NKQBLXZRCBRRDI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-31-21(30)18(24)10-15(26-20(29)19-11-25-28-27-19)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,11,15,18H,8,10,24H2,1H3,(H,26,29)(H,25,27,28)/t15-,18-/m1/s1.
What are the key properties of methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 445.88 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 129147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).