2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid

C14H24N2O6 — CID 5047479

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O6/c1-5-9-21-12(19)15-8-6-7-10(11(17)18)16-13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyOSIUYHBPBBOKMJ-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.66
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 5047479) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID5047479
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O6/c1-5-9-21-12(19)15-8-6-7-10(11(17)18)16-13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyOSIUYHBPBBOKMJ-UHFFFAOYSA-N
XLogP1.66
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (CID 5047479) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is C=CCOC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is OSIUYHBPBBOKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-5-9-21-12(19)15-8-6-7-10(11(17)18)16-13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid has a molecular weight of 316.35 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 5047479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).