(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid

C12H17N3O4 — CID 23600249

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-8-4-5-13-7-14-8/h4-5,7,9H,6H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyPEDGWWWLDZOMMV-VIFPVBQESA-N
MW267.28 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid (PubChem CID 23600249) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid
PubChem CID23600249
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-8-4-5-13-7-14-8/h4-5,7,9H,6H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyPEDGWWWLDZOMMV-VIFPVBQESA-N
XLogP1.00
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid (CID 23600249) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccncn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is PEDGWWWLDZOMMV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-8-4-5-13-7-14-8/h4-5,7,9H,6H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 23600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).