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

C12H21NO5 — CID 70225196

IUPAC(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-17-6-8-4-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyLCPCLEAJXXTXJN-VIFPVBQESA-N
MW259.30 g/mol
LogP1.39
Rot. Bonds6

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

(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70225196) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID70225196
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-17-6-8-4-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyLCPCLEAJXXTXJN-VIFPVBQESA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
methyl 3-(2-cyclopropylethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174865051
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
4,4-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170907354
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70225196) is (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COCC1CC1)C(=O)O.
What is the InChIKey of (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LCPCLEAJXXTXJN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-17-6-8-4-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70225196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).