(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid

C16H17N5O5 — CID 56774455

IUPAC(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(-c2cncnc2)c(=O)[nH]c1=O)C(=O)O)C1CCC1
InChIInChI=1S/C16H17N5O5/c22-13(9-2-1-3-9)19-12(15(24)25)7-21-6-11(14(23)20-16(21)26)10-4-17-8-18-5-10/h4-6,8-9,12H,1-3,7H2,(H,19,22)(H,24,25)(H,20,23,26)/t12-/m0/s1
InChIKeySHZDNMCTXQZSPK-LBPRGKRZSA-N
MW359.34 g/mol
LogP-0.64
Rot. Bonds6

About (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid

(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid (PubChem CID 56774455) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid
PubChem CID56774455
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(-c2cncnc2)c(=O)[nH]c1=O)C(=O)O)C1CCC1
InChIInChI=1S/C16H17N5O5/c22-13(9-2-1-3-9)19-12(15(24)25)7-21-6-11(14(23)20-16(21)26)10-4-17-8-18-5-10/h4-6,8-9,12H,1-3,7H2,(H,19,22)(H,24,25)(H,20,23,26)/t12-/m0/s1
InChIKeySHZDNMCTXQZSPK-LBPRGKRZSA-N
XLogP-0.64
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid (CID 56774455) is (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid is O=C(N[C@@H](Cn1cc(-c2cncnc2)c(=O)[nH]c1=O)C(=O)O)C1CCC1.
What is the InChIKey of (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid?
The InChIKey is SHZDNMCTXQZSPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O5/c22-13(9-2-1-3-9)19-12(15(24)25)7-21-6-11(14(23)20-16(21)26)10-4-17-8-18-5-10/h4-6,8-9,12H,1-3,7H2,(H,19,22)(H,24,25)(H,20,23,26)/t12-/m0/s1.
What are the key properties of (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid has a molecular weight of 359.34 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclobutanecarbonylamino)-3-(2,4-dioxo-5-pyrimidin-5-ylpyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).