(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid

C13H21N5O4 — CID 139059715

IUPAC(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C13H21N5O4/c14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t9-/m0/s1
InChIKeyJOKIMZRBMBRGNW-VIFPVBQESA-N
MW311.34 g/mol
LogP-1.09
Rot. Bonds9

About (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid

(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid (PubChem CID 139059715) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
PubChem CID139059715
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C13H21N5O4/c14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t9-/m0/s1
InChIKeyJOKIMZRBMBRGNW-VIFPVBQESA-N
XLogP-1.09
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.09
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-[6-(4-Amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 391682
2-Aminoethyllysine-carbonylmethylene-cytosine
CID 5287874
(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 91610677
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid
CID 100972033
n-[2-(4-Amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-l-lysine
CID 139059714
(2S)-5-guanidino-2-[6-(4-imino-2-oxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 6477569
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214320
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43469694
(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
CID 101007425
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid
CID 101202246
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 101202248
(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
CID 101202249

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid (CID 139059715) is (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid is NCCCC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The InChIKey is JOKIMZRBMBRGNW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O4/c14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid?
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid has a molecular weight of 311.34 g/mol, XLogP of -1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 139059715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).