(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C9H12N4O5S — CID 42600451

IUPAC(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@H](CSCC(=O)Nc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H12N4O5S/c10-4(8(16)17)2-19-3-6(14)12-5-1-11-9(18)13-7(5)15/h1,4H,2-3,10H2,(H,12,14)(H,16,17)(H2,11,13,15,18)/t4-/m1/s1
InChIKeyPBDQPDXSWSDMNR-SCSAIBSYSA-N
MW288.29 g/mol
LogP-1.85
Rot. Bonds6

About (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 42600451) has the molecular formula C9H12N4O5S and a molecular weight of 288.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID42600451
Molecular FormulaC9H12N4O5S
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@H](CSCC(=O)Nc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H12N4O5S/c10-4(8(16)17)2-19-3-6(14)12-5-1-11-9(18)13-7(5)15/h1,4H,2-3,10H2,(H,12,14)(H,16,17)(H2,11,13,15,18)/t4-/m1/s1
InChIKeyPBDQPDXSWSDMNR-SCSAIBSYSA-N
XLogP-1.85
TPSA158.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 42600451) is (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is N[C@H](CSCC(=O)Nc1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is PBDQPDXSWSDMNR-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H12N4O5S/c10-4(8(16)17)2-19-3-6(14)12-5-1-11-9(18)13-7(5)15/h1,4H,2-3,10H2,(H,12,14)(H,16,17)(H2,11,13,15,18)/t4-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 288.29 g/mol, XLogP of -1.85, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 42600451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).