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

C13H22N2O5 — CID 59012787

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-5-10(16)14-8-6-7-9(11(17)18)15-12(19)20-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyCFHJBYZMTVTGMD-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.05
Rot. Bonds7

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid (PubChem CID 59012787) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid
PubChem CID59012787
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-5-10(16)14-8-6-7-9(11(17)18)15-12(19)20-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyCFHJBYZMTVTGMD-UHFFFAOYSA-N
XLogP1.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
CID 7018784
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
2,5-Bis({[(tert-butoxy)carbonyl]amino})pentanoic acid
CID 11099624
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 132564433
Boc-Orn(Alloc)-OH
CID 2755961
Na-Boc-Nd-allyloxycarbonyl-L-ornithine
CID 5047479
Boc-D-orn(boc)-OH
CID 7015801
Boc-orn(boc)-OH
CID 7015803
(R)-5-Amino-2-((tert-butoxycarbonyl)amino)pentanoic acid
CID 7019681
2-Amino-5-(prop-2-enoylamino)pentanoic acid
CID 10197981
(S)-2-((tert-Butoxycarbonyl)amino)-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid
CID 10568127
(2S)-5-(carboxymethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10708612

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid (CID 59012787) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid is C=CC(=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-enoylamino)pentanoic acid?
The InChIKey is CFHJBYZMTVTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-10(16)14-8-6-7-9(11(17)18)15-12(19)20-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid has a molecular weight of 286.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 59012787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).