(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid

C12H21NO5 — CID 58625971

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid
SMILESC=C(C)COC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(2)6-17-7-9(10(14)15)13-11(16)18-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyJGXOVMDFJKXSAP-VIFPVBQESA-N
MW259.30 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid (PubChem CID 58625971) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid
PubChem CID58625971
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid
SMILESC=C(C)COC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(2)6-17-7-9(10(14)15)13-11(16)18-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyJGXOVMDFJKXSAP-VIFPVBQESA-N
XLogP1.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-D-serine methyl ester
CID 377723
N-Boc-L-serine methyl ester
CID 7019177
(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 7017896
Methyl N-(tert-butoxycarbonyl)serinate
CID 495564
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid
CID 7016354
2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic acid
CID 11011022
ethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
CID 13819295
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid
CID 27281801
Propan-2-yl 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
CID 89821821
2-{[(Tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid
CID 21901692
2-{[(Tert-butoxy)carbonyl]amino}-3-ethoxypropanoic acid
CID 23138129
3-(Acetyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 78438157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid (CID 58625971) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid is C=C(C)COC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid?
The InChIKey is JGXOVMDFJKXSAP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(2)6-17-7-9(10(14)15)13-11(16)18-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid is sourced from PubChem (CID 58625971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).