7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid

C18H31NO8 — CID 135149085

IUPAC7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO8/c1-7-25-15(22)14(16(23)26-8-2)11(3)12(9-10-13(20)21)19-17(24)27-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,19,24)(H,20,21)
InChIKeyCSRQREMRWPBCQT-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.12
Rot. Bonds10

About 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid

7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid (PubChem CID 135149085) has the molecular formula C18H31NO8 and a molecular weight of 389.45 g/mol. Its IUPAC name is 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
PubChem CID135149085
Molecular FormulaC18H31NO8
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO8/c1-7-25-15(22)14(16(23)26-8-2)11(3)12(9-10-13(20)21)19-17(24)27-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,19,24)(H,20,21)
InChIKeyCSRQREMRWPBCQT-UHFFFAOYSA-N
XLogP2.12
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
CID 122222240
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium
CID 175364976
2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid
CID 90873922
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The IUPAC name of 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid (CID 135149085) is 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The canonical SMILES for 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid is CCOC(=O)C(C(=O)OCC)C(C)C(CCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The InChIKey is CSRQREMRWPBCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO8/c1-7-25-15(22)14(16(23)26-8-2)11(3)12(9-10-13(20)21)19-17(24)27-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,19,24)(H,20,21).
What are the key properties of 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 135149085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).