2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid

C24H33N5O7 — CID 71271549

IUPAC2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1ccc(-c2cn(CC(=O)N[C@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m0/s1
InChIKeyQDANDHILWDHURS-ZENAZSQFSA-N
MW503.56 g/mol
LogP1.38
Rot. Bonds13

About 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid

2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid (PubChem CID 71271549) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
PubChem CID71271549
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1ccc(-c2cn(CC(=O)N[C@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m0/s1
InChIKeyQDANDHILWDHURS-ZENAZSQFSA-N
XLogP1.38
TPSA172.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992046
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
CID 166635202
US10894807, ID P258
CID 122617247
(2S,3R,4R)-3-(carboxymethyl)-4-[5-(4-ethylphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 177641466
(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid
CID 71275715
2-[[3-Carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid
CID 78046906
(2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid
CID 122617032
2-[[3-Carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid
CID 122617033
(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-(2-fluoroethyl)triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 132255568
2-[[1-Carboxy-5-[[3-[1-(2-fluoroethyl)triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 132255569
(2S)-2-[[(1S)-1-carboxy-5-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 132255582
2-[[1-Carboxy-5-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 132255583

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid (CID 71271549) is 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid is Cc1ccc(-c2cn(CC(=O)N[C@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The InChIKey is QDANDHILWDHURS-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid has a molecular weight of 503.56 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid is sourced from PubChem (CID 71271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).