(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid

C11H17N5O5 — CID 171442584

IUPAC(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESNCCN(C(=O)Cn1ccc(N)nc1=O)[C@H](CO)C(=O)O
InChIInChI=1S/C11H17N5O5/c12-2-4-16(7(6-17)10(19)20)9(18)5-15-3-1-8(13)14-11(15)21/h1,3,7,17H,2,4-6,12H2,(H,19,20)(H2,13,14,21)/t7-/m1/s1
InChIKeyYAHJUCRVJWTMMV-SSDOTTSWSA-N
MW299.29 g/mol
LogP-2.94
Rot. Bonds7

About (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid

(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 171442584) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID171442584
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESNCCN(C(=O)Cn1ccc(N)nc1=O)[C@H](CO)C(=O)O
InChIInChI=1S/C11H17N5O5/c12-2-4-16(7(6-17)10(19)20)9(18)5-15-3-1-8(13)14-11(15)21/h1,3,7,17H,2,4-6,12H2,(H,19,20)(H2,13,14,21)/t7-/m1/s1
InChIKeyYAHJUCRVJWTMMV-SSDOTTSWSA-N
XLogP-2.94
TPSA164.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-2.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 171442584) is (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid is NCCN(C(=O)Cn1ccc(N)nc1=O)[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YAHJUCRVJWTMMV-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N5O5/c12-2-4-16(7(6-17)10(19)20)9(18)5-15-3-1-8(13)14-11(15)21/h1,3,7,17H,2,4-6,12H2,(H,19,20)(H2,13,14,21)/t7-/m1/s1.
What are the key properties of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 299.29 g/mol, XLogP of -2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 171442584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).