(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid

C12H17N5O5 — CID 101202249

IUPAC(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C12H17N5O5/c13-8-3-5-17(12(22)16-8)6-4-10(19)15-7(11(20)21)1-2-9(14)18/h3,5,7H,1-2,4,6H2,(H2,14,18)(H,15,19)(H,20,21)(H2,13,16,22)/t7-/m0/s1
InChIKeyQVRMLCJUNUXING-ZETCQYMHSA-N
MW311.30 g/mol
LogP-1.95
Rot. Bonds8

About (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid (PubChem CID 101202249) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
PubChem CID101202249
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C12H17N5O5/c13-8-3-5-17(12(22)16-8)6-4-10(19)15-7(11(20)21)1-2-9(14)18/h3,5,7H,1-2,4,6H2,(H2,14,18)(H,15,19)(H,20,21)(H2,13,16,22)/t7-/m0/s1
InChIKeyQVRMLCJUNUXING-ZETCQYMHSA-N
XLogP-1.95
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-Guanidino-2-[4-(4-imino-2-oxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391680
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CID 5287874
(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 91610677
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214320
(2S)-2-amino-5-(4-amino-2-oxopyrimidin-1-yl)-5-oxopentanoic acid
CID 142628798
(2S)-2-amino-5-(4-amino-2-oxopyrimidin-1-yl)pentanoic acid
CID 171043900
(2S)-2-[4-(4-amino-2-oxopyrimidin-1-yl)butoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10667658
5-Amino-5-oxo-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43358661
(2S)-5-amino-5-oxo-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61144059
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid (CID 101202249) is (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is QVRMLCJUNUXING-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N5O5/c13-8-3-5-17(12(22)16-8)6-4-10(19)15-7(11(20)21)1-2-9(14)18/h3,5,7H,1-2,4,6H2,(H2,14,18)(H,15,19)(H,20,21)(H2,13,16,22)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 311.30 g/mol, XLogP of -1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 101202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).