(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid

C13H18N6O5 — CID 54177593

IUPAC(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid
SMILESNC(=O)N1CCN(c2ncccn2)CC1C(C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C13H18N6O5/c14-9(11(22)23)8(10(20)21)7-6-18(4-5-19(7)12(15)24)13-16-2-1-3-17-13/h1-3,7-9H,4-6,14H2,(H2,15,24)(H,20,21)(H,22,23)/t7?,8?,9-/m0/s1
InChIKeyOZMZMZHMMOBQON-HACHORDNSA-N
MW338.32 g/mol
LogP-1.84
Rot. Bonds5

About (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid

(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid (PubChem CID 54177593) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid
PubChem CID54177593
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid
SMILESNC(=O)N1CCN(c2ncccn2)CC1C(C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C13H18N6O5/c14-9(11(22)23)8(10(20)21)7-6-18(4-5-19(7)12(15)24)13-16-2-1-3-17-13/h1-3,7-9H,4-6,14H2,(H2,15,24)(H,20,21)(H,22,23)/t7?,8?,9-/m0/s1
InChIKeyOZMZMZHMMOBQON-HACHORDNSA-N
XLogP-1.84
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid?
The IUPAC name of (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid (CID 54177593) is (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid is NC(=O)N1CCN(c2ncccn2)CC1C(C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid?
The InChIKey is OZMZMZHMMOBQON-HACHORDNSA-N. The full InChI is InChI=1S/C13H18N6O5/c14-9(11(22)23)8(10(20)21)7-6-18(4-5-19(7)12(15)24)13-16-2-1-3-17-13/h1-3,7-9H,4-6,14H2,(H2,15,24)(H,20,21)(H,22,23)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid?
(2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid has a molecular weight of 338.32 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-carbamoyl-4-pyrimidin-2-ylpiperazin-2-yl)butanedioic acid is sourced from PubChem (CID 54177593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).