2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid

C12H24N2O4 — CID 107247028

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
SMILESCC(CCNC(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-8(6-7-13-9(2)10(15)16)14-11(17)18-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyFQWXDEODQDAKGT-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.35
Rot. Bonds6

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid (PubChem CID 107247028) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
PubChem CID107247028
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
SMILESCC(CCNC(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-8(6-7-13-9(2)10(15)16)14-11(17)18-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyFQWXDEODQDAKGT-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[4-(2-methylpentan-3-ylamino)butan-2-yl]carbamate
CID 103901727
tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate
CID 104925089
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[4-(heptan-3-ylamino)butan-2-yl]carbamate
CID 103901691
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid (CID 107247028) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid is CC(CCNC(C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid?
The InChIKey is FQWXDEODQDAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-8(6-7-13-9(2)10(15)16)14-11(17)18-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,17)(H,15,16).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid is sourced from PubChem (CID 107247028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).