(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

C15H24N4O7 — CID 70981743

IUPAC(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(Cc1cn(CCO)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-15(2,3)26-14(25)16-11(13(23)24)7-9(12(21)22)6-10-8-19(4-5-20)18-17-10/h8-9,11,20H,4-7H2,1-3H3,(H,16,25)(H,21,22)(H,23,24)/t9?,11-/m0/s1
InChIKeyIMYAFZVKVJANEG-UMJHXOGRSA-N
MW372.38 g/mol
LogP-0.12
Rot. Bonds9

About (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 70981743) has the molecular formula C15H24N4O7 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
PubChem CID70981743
Molecular FormulaC15H24N4O7
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(Cc1cn(CCO)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-15(2,3)26-14(25)16-11(13(23)24)7-9(12(21)22)6-10-8-19(4-5-20)18-17-10/h8-9,11,20H,4-7H2,1-3H3,(H,16,25)(H,21,22)(H,23,24)/t9?,11-/m0/s1
InChIKeyIMYAFZVKVJANEG-UMJHXOGRSA-N
XLogP-0.12
TPSA163.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The IUPAC name of (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 70981743) is (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The canonical SMILES for (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](CC(Cc1cn(CCO)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The InChIKey is IMYAFZVKVJANEG-UMJHXOGRSA-N. The full InChI is InChI=1S/C15H24N4O7/c1-15(2,3)26-14(25)16-11(13(23)24)7-9(12(21)22)6-10-8-19(4-5-20)18-17-10/h8-9,11,20H,4-7H2,1-3H3,(H,16,25)(H,21,22)(H,23,24)/t9?,11-/m0/s1.
What are the key properties of (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 372.38 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 70981743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).