(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

C16H25N5O8 — CID 58078855

IUPAC(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCOCc1cn(CCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn1
InChIInChI=1S/C16H25N5O8/c1-28-9-11-8-21(20-19-11)7-3-2-4-13(29-10-22)18-16(27)17-12(15(25)26)5-6-14(23)24/h8,10,12-13H,2-7,9H2,1H3,(H,23,24)(H,25,26)(H2,17,18,27)/t12-,13?/m0/s1
InChIKeyQENGPYBYVCHJOF-UEWDXFNNSA-N
MW415.40 g/mol
LogP-0.29
Rot. Bonds15

About (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 58078855) has the molecular formula C16H25N5O8 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
PubChem CID58078855
Molecular FormulaC16H25N5O8
Molecular Weight415.40 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCOCc1cn(CCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn1
InChIInChI=1S/C16H25N5O8/c1-28-9-11-8-21(20-19-11)7-3-2-4-13(29-10-22)18-16(27)17-12(15(25)26)5-6-14(23)24/h8,10,12-13H,2-7,9H2,1H3,(H,23,24)(H,25,26)(H2,17,18,27)/t12-,13?/m0/s1
InChIKeyQENGPYBYVCHJOF-UEWDXFNNSA-N
XLogP-0.29
TPSA181.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
CID 153411113
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138606017
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
CID 153411118
2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
CID 135242549
(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
CID 177124684
CID 58038762
CID 58038762
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 58078855) is (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is COCc1cn(CCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn1.
What is the InChIKey of (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QENGPYBYVCHJOF-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H25N5O8/c1-28-9-11-8-21(20-19-11)7-3-2-4-13(29-10-22)18-16(27)17-12(15(25)26)5-6-14(23)24/h8,10,12-13H,2-7,9H2,1H3,(H,23,24)(H,25,26)(H2,17,18,27)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 415.40 g/mol, XLogP of -0.29, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 58078855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).