(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid

C13H21N5O4 — CID 91610677

IUPAC(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESCC(C(=O)N[C@@H](CCCCN)C(=O)O)n1ccc(N)nc1=O
InChIInChI=1S/C13H21N5O4/c1-8(18-7-5-10(15)17-13(18)22)11(19)16-9(12(20)21)4-2-3-6-14/h5,7-9H,2-4,6,14H2,1H3,(H,16,19)(H,20,21)(H2,15,17,22)/t8?,9-/m0/s1
InChIKeyQIHFQNYHUMXZRC-GKAPJAKFSA-N
MW311.34 g/mol
LogP-0.92
Rot. Bonds8

About (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid

(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid (PubChem CID 91610677) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
PubChem CID91610677
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESCC(C(=O)N[C@@H](CCCCN)C(=O)O)n1ccc(N)nc1=O
InChIInChI=1S/C13H21N5O4/c1-8(18-7-5-10(15)17-13(18)22)11(19)16-9(12(20)21)4-2-3-6-14/h5,7-9H,2-4,6,14H2,1H3,(H,16,19)(H,20,21)(H2,15,17,22)/t8?,9-/m0/s1
InChIKeyQIHFQNYHUMXZRC-GKAPJAKFSA-N
XLogP-0.92
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Aminoethyllysine-carbonylmethylene-cytosine
CID 5287874
n-[2-(4-Amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-l-lysine
CID 139059714
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
5-Amino-6-(4-amino-2-oxopyrimidin-1-yl)hexanoic acid
CID 19710917
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214320
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 171442647
2-[[2-Amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 174229851
6-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43170021
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43469694
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43630438
6-[(3-Oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid
CID 55156016
2-[(4-Ethyl-3-oxopyrazin-2-yl)amino]hexanoic acid
CID 55156401

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid (CID 91610677) is (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid is CC(C(=O)N[C@@H](CCCCN)C(=O)O)n1ccc(N)nc1=O.
What is the InChIKey of (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The InChIKey is QIHFQNYHUMXZRC-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-8(18-7-5-10(15)17-13(18)22)11(19)16-9(12(20)21)4-2-3-6-14/h5,7-9H,2-4,6,14H2,1H3,(H,16,19)(H,20,21)(H2,15,17,22)/t8?,9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 91610677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).