(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid

C14H22N2O5 — CID 153287072

IUPAC(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)O)C1CC1
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-10(8-4-5-8)11(17)16-7-6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyYRZRCBDRRVLGGR-VHSXEESVSA-N
MW298.34 g/mol
LogP0.98
Rot. Bonds4

About (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid

(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid (PubChem CID 153287072) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
PubChem CID153287072
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)O)C1CC1
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-10(8-4-5-8)11(17)16-7-6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyYRZRCBDRRVLGGR-VHSXEESVSA-N
XLogP0.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(1S)-1-cyclopropyl-2-(dimethylamino)-2-oxoethyl]carbamate
CID 86678914
1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 67280654
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
CID 10338222
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid (CID 153287072) is (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)O)C1CC1.
What is the InChIKey of (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid?
The InChIKey is YRZRCBDRRVLGGR-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-10(8-4-5-8)11(17)16-7-6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid?
(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 153287072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).