4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid

C9H14N2O4 — CID 57074963

IUPAC4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid
SMILESC/C=N/C(=O)CC(CCC(=O)O)C(N)=O
InChIInChI=1S/C9H14N2O4/c1-2-11-7(12)5-6(9(10)15)3-4-8(13)14/h2,6H,3-5H2,1H3,(H2,10,15)(H,13,14)/b11-2+
InChIKeyKXTAZMKFHSHPKQ-BIIKFXOESA-N
MW214.22 g/mol
LogP-0.04
Rot. Bonds6

About 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid

4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid (PubChem CID 57074963) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid
PubChem CID57074963
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid
SMILESC/C=N/C(=O)CC(CCC(=O)O)C(N)=O
InChIInChI=1S/C9H14N2O4/c1-2-11-7(12)5-6(9(10)15)3-4-8(13)14/h2,6H,3-5H2,1H3,(H2,10,15)(H,13,14)/b11-2+
InChIKeyKXTAZMKFHSHPKQ-BIIKFXOESA-N
XLogP-0.04
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-carbamoylheptanoic acid
CID 171618269
6-amino-4-carbamoylhexanoic acid
CID 87906467
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
(2S)-2-ethylpentanediamide
CID 146526357
12-carbamoyltricosanoic acid
CID 118615002
7-carbamoylpentadecanoic acid
CID 140987363
2-(2-hydroxypropyl)pentanediamide
CID 23104492
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
ethylideneurea;undec-10-enoic acid
CID 159342465
5-amino-2-(3-amino-3-oxopropyl)-5-oxopentanoic acid
CID 100986466

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid?
The IUPAC name of 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid (CID 57074963) is 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid.
What is the SMILES notation for 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid?
The canonical SMILES for 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid is C/C=N/C(=O)CC(CCC(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid?
The InChIKey is KXTAZMKFHSHPKQ-BIIKFXOESA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-11-7(12)5-6(9(10)15)3-4-8(13)14/h2,6H,3-5H2,1H3,(H2,10,15)(H,13,14)/b11-2+.
What are the key properties of 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid?
4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-6-(ethylideneamino)-6-oxohexanoic acid is sourced from PubChem (CID 57074963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).