3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C9H16N2O6 — CID 155145120

IUPAC3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(2,3)17-8(15)11-5(6(12)13)4-16-7(10)14/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)
InChIKeyJFDZBKJYWZCZFV-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.06
Rot. Bonds4

About 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 155145120) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID155145120
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(2,3)17-8(15)11-5(6(12)13)4-16-7(10)14/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)
InChIKeyJFDZBKJYWZCZFV-UHFFFAOYSA-N
XLogP0.06
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164735679
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanoic acid
CID 163826503
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 155145120) is 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COC(N)=O)C(=O)O.
What is the InChIKey of 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JFDZBKJYWZCZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-9(2,3)17-8(15)11-5(6(12)13)4-16-7(10)14/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13).
What are the key properties of 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 155145120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).