2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid

C12H21NO4 — CID 146629748

IUPAC2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(10(14)15)8(2)13-11(16)17-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1
InChIKeyJRUWRJDOSZTHBI-VEDVMXKPSA-N
MW243.30 g/mol
LogP2.18
Rot. Bonds5

About 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid

2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid (PubChem CID 146629748) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
PubChem CID146629748
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(10(14)15)8(2)13-11(16)17-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1
InChIKeyJRUWRJDOSZTHBI-VEDVMXKPSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid?
The IUPAC name of 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid (CID 146629748) is 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid?
The canonical SMILES for 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid is C=CCC(C(=O)O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid?
The InChIKey is JRUWRJDOSZTHBI-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-9(10(14)15)8(2)13-11(16)17-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1.
What are the key properties of 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid?
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid is sourced from PubChem (CID 146629748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).