(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid

C13H19N3O4 — CID 154019269

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ncccn1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-9(8-11(17)18)7-10-14-5-4-6-15-10/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyXWBQHRRVQXPAJJ-SECBINFHSA-N
MW281.31 g/mol
LogP1.39
Rot. Bonds5

About (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid (PubChem CID 154019269) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
PubChem CID154019269
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ncccn1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-9(8-11(17)18)7-10-14-5-4-6-15-10/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyXWBQHRRVQXPAJJ-SECBINFHSA-N
XLogP1.39
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
3-(methoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 138110809
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid (CID 154019269) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ncccn1.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid?
The InChIKey is XWBQHRRVQXPAJJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-9(8-11(17)18)7-10-14-5-4-6-15-10/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid?
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid is sourced from PubChem (CID 154019269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).