2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C18H31NO8 — CID 121418780

IUPAC2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC(CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H31NO8/c1-7-18(5,6)15(23)25-11-9-13(20)26-12(14(21)22)8-10-19-16(24)27-17(2,3)4/h12H,7-11H2,1-6H3,(H,19,24)(H,21,22)
InChIKeyHAVIUUPYHMKUNY-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.27
Rot. Bonds10

About 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 121418780) has the molecular formula C18H31NO8 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID121418780
Molecular FormulaC18H31NO8
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC(CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H31NO8/c1-7-18(5,6)15(23)25-11-9-13(20)26-12(14(21)22)8-10-19-16(24)27-17(2,3)4/h12H,7-11H2,1-6H3,(H,19,24)(H,21,22)
InChIKeyHAVIUUPYHMKUNY-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxybutanoic acid
CID 156663033
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
CID 88863372
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-octadec-9-enoyloxypropanoic acid
CID 123223853
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 59503169
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 121418780) is 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCC(C)(C)C(=O)OCCC(=O)OC(CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is HAVIUUPYHMKUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO8/c1-7-18(5,6)15(23)25-11-9-13(20)26-12(14(21)22)8-10-19-16(24)27-17(2,3)4/h12H,7-11H2,1-6H3,(H,19,24)(H,21,22).
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 121418780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).