3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid

C14H28N2O4 — CID 123741817

IUPAC3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)11(12(17)18)16(6)9-7-8-15-13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyLOMNOQFNDBTRMU-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.94
Rot. Bonds7

About 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid

3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid (PubChem CID 123741817) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
PubChem CID123741817
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)11(12(17)18)16(6)9-7-8-15-13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyLOMNOQFNDBTRMU-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 100977480
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 102239667
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid (CID 123741817) is 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid is CC(C)C(C(=O)O)N(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid?
The InChIKey is LOMNOQFNDBTRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)11(12(17)18)16(6)9-7-8-15-13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid?
3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid is sourced from PubChem (CID 123741817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).