2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid

C17H29NO8 — CID 90873922

IUPAC2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid
SMILESCCCC(C[C@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(=O)O)C(=O)OCC
InChIInChI=1S/C17H29NO8/c1-6-8-10(15(23)25-7-2)9-11(12(13(19)20)14(21)22)18-16(24)26-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,24)(H,19,20)(H,21,22)/t10?,11-/m0/s1
InChIKeyPAQLEZFNKNRXAY-DTIOYNMSSA-N
MW375.42 g/mol
LogP2.03
Rot. Bonds10

About 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid

2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid (PubChem CID 90873922) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid
PubChem CID90873922
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid
SMILESCCCC(C[C@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(=O)O)C(=O)OCC
InChIInChI=1S/C17H29NO8/c1-6-8-10(15(23)25-7-2)9-11(12(13(19)20)14(21)22)18-16(24)26-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,24)(H,19,20)(H,21,22)/t10?,11-/m0/s1
InChIKeyPAQLEZFNKNRXAY-DTIOYNMSSA-N
XLogP2.03
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
CID 122222240
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid?
The IUPAC name of 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid (CID 90873922) is 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid.
What is the SMILES notation for 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid?
The canonical SMILES for 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid is CCCC(C[C@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(=O)O)C(=O)OCC.
What is the InChIKey of 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid?
The InChIKey is PAQLEZFNKNRXAY-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H29NO8/c1-6-8-10(15(23)25-7-2)9-11(12(13(19)20)14(21)22)18-16(24)26-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,24)(H,19,20)(H,21,22)/t10?,11-/m0/s1.
What are the key properties of 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid?
2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid has a molecular weight of 375.42 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid is sourced from PubChem (CID 90873922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).