(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid

C10H11N3O7 — CID 61152861

IUPAC(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20)/t4-/m0/s1
InChIKeyXHZVRLWXSOHZTH-BYPYZUCNSA-N
MW285.21 g/mol
LogP-1.89
Rot. Bonds6

About (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid

(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid (PubChem CID 61152861) has the molecular formula C10H11N3O7 and a molecular weight of 285.21 g/mol. Its IUPAC name is (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
PubChem CID61152861
Molecular FormulaC10H11N3O7
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20)/t4-/m0/s1
InChIKeyXHZVRLWXSOHZTH-BYPYZUCNSA-N
XLogP-1.89
TPSA169.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid (CID 61152861) is (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The InChIKey is XHZVRLWXSOHZTH-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid has a molecular weight of 285.21 g/mol, XLogP of -1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 61152861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).