(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid

C13H20N4O5 — CID 100941832

IUPAC(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESCc1cn(CC(=O)N[C@H](CCCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O5/c1-8-6-17(13(22)16-11(8)19)7-10(18)15-9(12(20)21)4-2-3-5-14/h6,9H,2-5,7,14H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m1/s1
InChIKeyUQLGXLMGKNBZDH-SECBINFHSA-N
MW312.33 g/mol
LogP-1.46
Rot. Bonds8

About (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid

(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (PubChem CID 100941832) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
PubChem CID100941832
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESCc1cn(CC(=O)N[C@H](CCCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O5/c1-8-6-17(13(22)16-11(8)19)7-10(18)15-9(12(20)21)4-2-3-5-14/h6,9H,2-5,7,14H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m1/s1
InChIKeyUQLGXLMGKNBZDH-SECBINFHSA-N
XLogP-1.46
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 90182093
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620933
(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 10716659
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 102461846
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
(2S)-N-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-(4-methylphenyl)-3-phenylpropanamide
CID 161490663
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (CID 100941832) is (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is Cc1cn(CC(=O)N[C@H](CCCCN)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is UQLGXLMGKNBZDH-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-8-6-17(13(22)16-11(8)19)7-10(18)15-9(12(20)21)4-2-3-5-14/h6,9H,2-5,7,14H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m1/s1.
What are the key properties of (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 312.33 g/mol, XLogP of -1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 100941832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).