(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

C12H17N3O4 — CID 61144788

IUPAC(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)9(10(17)18)14-8(16)7-15-6-4-5-13-11(15)19/h4-6,9H,7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyFMVLZSXPBCOMNQ-SECBINFHSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 61144788) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID61144788
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)9(10(17)18)14-8(16)7-15-6-4-5-13-11(15)19/h4-6,9H,7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyFMVLZSXPBCOMNQ-SECBINFHSA-N
XLogP-0.14
TPSA101.29 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 ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-(2H-pyrimidine-1-carbonylamino)butanoic acid
CID 149838915
4-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43170148
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43170393
4-Methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353420
3-Hydroxy-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353680
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43360866
Methyl 3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 43431554
3,3-Dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43467500
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43469357
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43469694

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 61144788) is (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is FMVLZSXPBCOMNQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)9(10(17)18)14-8(16)7-15-6-4-5-13-11(15)19/h4-6,9H,7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 61144788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).