4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid

C14H25NO6 — CID 177138583

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)NCCC(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-13(20)15-9-8-10(4-6-11(16)17)5-7-12(18)19/h10H,4-9H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyUCELGUJQQGMXBV-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.25
Rot. Bonds9

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid (PubChem CID 177138583) has the molecular formula C14H25NO6 and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
PubChem CID177138583
Molecular FormulaC14H25NO6
Molecular Weight303.35 g/mol
Exact Mass303.17
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)NCCC(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-13(20)15-9-8-10(4-6-11(16)17)5-7-12(18)19/h10H,4-9H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyUCELGUJQQGMXBV-UHFFFAOYSA-N
XLogP2.25
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[3-ethyl-5-(methylamino)pentyl]carbamate
CID 89229854
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
CID 175573604
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
CID 10444454
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid (CID 177138583) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid is CC(C)(C)OC(=O)NCCC(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid?
The InChIKey is UCELGUJQQGMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-14(2,3)21-13(20)15-9-8-10(4-6-11(16)17)5-7-12(18)19/h10H,4-9H2,1-3H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid has a molecular weight of 303.35 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid is sourced from PubChem (CID 177138583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).