(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid

C14H21N3O4 — CID 61131899

IUPAC(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-7(2)12(13(19)20)17-11(18)6-10-8(3)15-14(21)16-9(10)4/h7,12H,5-6H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21)/t7-,12-/m0/s1
InChIKeyPICVUUJYXWBYOW-MADCSZMMSA-N
MW295.34 g/mol
LogP0.54
Rot. Bonds6

About (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61131899) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61131899
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-7(2)12(13(19)20)17-11(18)6-10-8(3)15-14(21)16-9(10)4/h7,12H,5-6H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21)/t7-,12-/m0/s1
InChIKeyPICVUUJYXWBYOW-MADCSZMMSA-N
XLogP0.54
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 43170323
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-2-carboxylic acid
CID 43171093
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43352982
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353529
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
CID 43354264
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43355150
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355697

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid (CID 61131899) is (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is PICVUUJYXWBYOW-MADCSZMMSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-7(2)12(13(19)20)17-11(18)6-10-8(3)15-14(21)16-9(10)4/h7,12H,5-6H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21)/t7-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61131899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).