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

C11H18NO4- — CID 7021942

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
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)/p-1/t8-/m0/s1
InChIKeyRFHPQLCVYMBPRF-QMMMGPOBSA-M
MW228.27 g/mol
LogP0.60
Rot. Bonds5

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

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 7021942) has the molecular formula C11H18NO4- and a molecular weight of 228.27 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID7021942
Molecular FormulaC11H18NO4-
Molecular Weight228.27 g/mol
Exact Mass228.12
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
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)/p-1/t8-/m0/s1
InChIKeyRFHPQLCVYMBPRF-QMMMGPOBSA-M
XLogP0.60
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
Boc-(S)-3-amino-5-hexenoic acid
CID 2761691
(R)-3-(Boc-amino)-5-hexenoic acid
CID 7009851
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148
2-((tert-Butoxycarbonyl)amino)hex-5-enoic acid
CID 10657026
tert-Butyl 2-((tert-butoxycarbonyl)amino)hex-5-enoate
CID 10708275
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 15342954
methyl (Z,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 10736943
5-Hexenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
CID 14506251

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 7021942) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate 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-enoate?
The InChIKey is RFHPQLCVYMBPRF-QMMMGPOBSA-M. 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)/p-1/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 228.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 7021942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).