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

C12H17NO5 — CID 2734631

IUPAC(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyYWLUWSMJXXBOLV-VIFPVBQESA-N
MW255.27 g/mol
LogP1.80
Rot. Bonds4

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

(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 2734631) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID2734631
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyYWLUWSMJXXBOLV-VIFPVBQESA-N
XLogP1.80
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
tert-butyl N-[1-(2,6-diethylanilino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11523892
3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881140
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 113235988
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
tert-butyl N-[3-(furan-2-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11631678
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 2734631) is (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YWLUWSMJXXBOLV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 2734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).