(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid

C13H23NO5 — CID 129322931

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCCOCC1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)9-5-4-7-18-8-6-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyUCMMVAWGNPLHTB-VHSXEESVSA-N
MW273.33 g/mol
LogP1.78
Rot. Bonds3

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid (PubChem CID 129322931) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
PubChem CID129322931
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCCOCC1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)9-5-4-7-18-8-6-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyUCMMVAWGNPLHTB-VHSXEESVSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid with MolForge

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Related Compounds

cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 171790648
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride
CID 159188171
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid (CID 129322931) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCCOCC1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid?
The InChIKey is UCMMVAWGNPLHTB-VHSXEESVSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)9-5-4-7-18-8-6-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid is sourced from PubChem (CID 129322931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).