(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate

C11H19NO4 — CID 9837499

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=C)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)/t8-/m0/s1
InChIKeyAPXWRHACXBILLH-QMMMGPOBSA-N
MW229.27 g/mol
LogP2.00
Rot. Bonds7

About (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate (PubChem CID 9837499) has the molecular formula C11H19NO4 and a molecular weight of 229.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Name(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
PubChem CID9837499
Molecular FormulaC11H19NO4
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=C)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)/t8-/m0/s1
InChIKeyAPXWRHACXBILLH-QMMMGPOBSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity268

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
CID 5166119
(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
Boc-L-Homoallylglycine Methyl ester
CID 10444455
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
methyl (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10492344
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10880206

Frequently Asked Questions

What is the IUPAC name of (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate?
The IUPAC name of (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate (CID 9837499) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate?
The canonical SMILES for (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate is CC(C)(C)OC(=O)N[C@@H](CC=C)C(=O)OC.
What is the InChIKey of (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate?
The InChIKey is APXWRHACXBILLH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)/t8-/m0/s1.
What are the key properties of (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate?
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate has a molecular weight of 229.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate is sourced from PubChem (CID 9837499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).