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

C12H17N3O5 — CID 61132684

IUPAC(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-6(2)10(11(18)19)14-8(16)4-7-5-9(17)15-12(20)13-7/h5-6,10H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t6-,10-/m0/s1
InChIKeyCSBNHOMYTCBIPR-WKEGUHRASA-N
MW283.28 g/mol
LogP-0.78
Rot. Bonds6

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

(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61132684) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61132684
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-6(2)10(11(18)19)14-8(16)4-7-5-9(17)15-12(20)13-7/h5-6,10H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t6-,10-/m0/s1
InChIKeyCSBNHOMYTCBIPR-WKEGUHRASA-N
XLogP-0.78
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

Orotyl-leucine
CID 28194900
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylpentanoic acid
CID 24693148
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-4-methylpentanoic acid
CID 24700673
2-(2,4-dioxo-6,7-dihydro-1H-quinazolin-3-yl)-3-methylpentanoic acid
CID 163958831
(2S,3S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid
CID 28178335
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
CID 28194898
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170185
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 43171214
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 43171244
2-cyclopropyl-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43172585
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353292
3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353953

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid (CID 61132684) is (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is CSBNHOMYTCBIPR-WKEGUHRASA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-6(2)10(11(18)19)14-8(16)4-7-5-9(17)15-12(20)13-7/h5-6,10H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t6-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61132684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).