(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid

C11H17N3O4 — CID 15518557

IUPAC(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
SMILESCc1cn(CCCC[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7-6-14(11(18)13-9(7)15)5-3-2-4-8(12)10(16)17/h6,8H,2-5,12H2,1H3,(H,16,17)(H,13,15,18)/t8-/m0/s1
InChIKeySWTDKCIDPQYUCZ-QMMMGPOBSA-N
MW255.27 g/mol
LogP-0.57
Rot. Bonds6

About (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid

(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid (PubChem CID 15518557) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
PubChem CID15518557
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
SMILESCc1cn(CCCC[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7-6-14(11(18)13-9(7)15)5-3-2-4-8(12)10(16)17/h6,8H,2-5,12H2,1H3,(H,16,17)(H,13,15,18)/t8-/m0/s1
InChIKeySWTDKCIDPQYUCZ-QMMMGPOBSA-N
XLogP-0.57
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)butanoic acid
CID 289646
(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 3246492
2-[6-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391693
6-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 12849074
2-amino-4-(2,4-dioxo-1H-pyrimidin-5-yl)butanoic acid
CID 304560
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 65563145
Thyminyl lysine
CID 129844001
2-amino-6-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 314870
2-Amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 21588565
(2R)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
CID 11536155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid (CID 15518557) is (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid is Cc1cn(CCCC[C@H](N)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The InChIKey is SWTDKCIDPQYUCZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7-6-14(11(18)13-9(7)15)5-3-2-4-8(12)10(16)17/h6,8H,2-5,12H2,1H3,(H,16,17)(H,13,15,18)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 15518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).