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

C14H24N2O6 — CID 2755961

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCC[C@H](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)/t10-/m0/s1
InChIKeyOSIUYHBPBBOKMJ-JTQLQIEISA-N
MW316.35 g/mol
LogP1.66
Rot. Bonds8

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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 2755961) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID2755961
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCC[C@H](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)/t10-/m0/s1
InChIKeyOSIUYHBPBBOKMJ-JTQLQIEISA-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (CID 2755961) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is C=CCOC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is OSIUYHBPBBOKMJ-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
(2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 2755961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).