(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

C12H19N3O4 — CID 71693224

IUPAC(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)CN[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)7-13-8(10(17)18)6-15-5-4-9(16)14-11(15)19/h4-5,8,13H,6-7H2,1-3H3,(H,17,18)(H,14,16,19)/t8-/m0/s1
InChIKeyDNPOCCCKZJMDKD-QMMMGPOBSA-N
MW269.30 g/mol
LogP-0.37
Rot. Bonds5

About (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 71693224) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID71693224
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)CN[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)7-13-8(10(17)18)6-15-5-4-9(16)14-11(15)19/h4-5,8,13H,6-7H2,1-3H3,(H,17,18)(H,14,16,19)/t8-/m0/s1
InChIKeyDNPOCCCKZJMDKD-QMMMGPOBSA-N
XLogP-0.37
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 71693224) is (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is CC(C)(C)CN[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is DNPOCCCKZJMDKD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)7-13-8(10(17)18)6-15-5-4-9(16)14-11(15)19/h4-5,8,13H,6-7H2,1-3H3,(H,17,18)(H,14,16,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 71693224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).