(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid

C13H23N3O7 — CID 22876886

IUPAC(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)O.CCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3.C6H9NO4/c1-2-9-6(10)4-3-5(8)7(11)12;1-3(5(8)9)2-4(7)6(10)11/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);4H,1-2,7H2,(H,8,9)(H,10,11)/t5-;4-/m00/s1
InChIKeyGLZHTNQPRJYTFF-VDQHJUMDSA-N
MW333.34 g/mol
LogP-1.26
Rot. Bonds9

About (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid

(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid (PubChem CID 22876886) has the molecular formula C13H23N3O7 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid
PubChem CID22876886
Molecular FormulaC13H23N3O7
Molecular Weight333.34 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)O.CCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3.C6H9NO4/c1-2-9-6(10)4-3-5(8)7(11)12;1-3(5(8)9)2-4(7)6(10)11/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);4H,1-2,7H2,(H,8,9)(H,10,11)/t5-;4-/m00/s1
InChIKeyGLZHTNQPRJYTFF-VDQHJUMDSA-N
XLogP-1.26
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid?
The IUPAC name of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid (CID 22876886) is (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid.
What is the SMILES notation for (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid?
The canonical SMILES for (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid is C=C(C[C@H](N)C(=O)O)C(=O)O.CCNC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid?
The InChIKey is GLZHTNQPRJYTFF-VDQHJUMDSA-N. The full InChI is InChI=1S/C7H14N2O3.C6H9NO4/c1-2-9-6(10)4-3-5(8)7(11)12;1-3(5(8)9)2-4(7)6(10)11/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);4H,1-2,7H2,(H,8,9)(H,10,11)/t5-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid?
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(2S)-2-amino-4-methylidenepentanedioic acid has a molecular weight of 333.34 g/mol, XLogP of -1.26, 9 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;(2S)-2-amino-4-methylidenepentanedioic acid is sourced from PubChem (CID 22876886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).