(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

C11H19NO4 — CID 2761691

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyRFHPQLCVYMBPRF-QMMMGPOBSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds5

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (PubChem CID 2761691) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
PubChem CID2761691
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyRFHPQLCVYMBPRF-QMMMGPOBSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (CID 2761691) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is C=CC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The InChIKey is RFHPQLCVYMBPRF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is sourced from PubChem (CID 2761691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).