(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C12H18N4O7 — CID 175842797

IUPAC(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCCNC(=O)CC[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N2O3.C5H4N2O4/c1-2-9-6(10)4-3-5(8)7(11)12;8-3-1-2(4(9)10)6-5(11)7-3/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H,(H,9,10)(H2,6,7,8,11)/t5-;/m0./s1
InChIKeyPTQDWEFRUVCFDF-JEDNCBNOSA-N
MW330.30 g/mol
LogP-1.92
Rot. Bonds6

About (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 175842797) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID175842797
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCCNC(=O)CC[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N2O3.C5H4N2O4/c1-2-9-6(10)4-3-5(8)7(11)12;8-3-1-2(4(9)10)6-5(11)7-3/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H,(H,9,10)(H2,6,7,8,11)/t5-;/m0./s1
InChIKeyPTQDWEFRUVCFDF-JEDNCBNOSA-N
XLogP-1.92
TPSA195.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 175842797) is (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CCNC(=O)CC[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is PTQDWEFRUVCFDF-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H14N2O3.C5H4N2O4/c1-2-9-6(10)4-3-5(8)7(11)12;8-3-1-2(4(9)10)6-5(11)7-3/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H,(H,9,10)(H2,6,7,8,11)/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 330.30 g/mol, XLogP of -1.92, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175842797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).