3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid

C14H26N2O5 — CID 171702836

IUPAC3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)21-13(20)16-9-6-4-5-7-11(17)15-10-8-12(18)19/h4-10H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyPWDRLMZPJBWOEF-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.66
Rot. Bonds9

About 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid

3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid (PubChem CID 171702836) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
PubChem CID171702836
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)21-13(20)16-9-6-4-5-7-11(17)15-10-8-12(18)19/h4-10H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyPWDRLMZPJBWOEF-UHFFFAOYSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid?
The IUPAC name of 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid (CID 171702836) is 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid.
What is the SMILES notation for 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid?
The canonical SMILES for 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid?
The InChIKey is PWDRLMZPJBWOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(2,3)21-13(20)16-9-6-4-5-7-11(17)15-10-8-12(18)19/h4-10H2,1-3H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid?
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid is sourced from PubChem (CID 171702836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).