(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid

C12H21NO4 — CID 56608344

IUPAC(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C12H21NO4/c1-5-8(3)11(12(15)16)13-9(4)7-10(14)17-6-2/h8,11H,5-7H2,1-4H3,(H,15,16)/b13-9+/t8-,11-/m0/s1
InChIKeyUKMTWJLEMFDVQR-YMAVLGPOSA-N
MW243.30 g/mol
LogP1.90
Rot. Bonds7

About (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid (PubChem CID 56608344) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid
PubChem CID56608344
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C12H21NO4/c1-5-8(3)11(12(15)16)13-9(4)7-10(14)17-6-2/h8,11H,5-7H2,1-4H3,(H,15,16)/b13-9+/t8-,11-/m0/s1
InChIKeyUKMTWJLEMFDVQR-YMAVLGPOSA-N
XLogP1.90
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
CID 56630515
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid
CID 56636971
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
CID 56639017
2-[[Methoxy(oxan-4-yl)methylidene]amino]propanoic acid
CID 69081329
2-[(4-Methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
CID 91038632
(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid
CID 121403609
2-[(4-Methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid
CID 123874602
(2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
CID 123947795
N-[(2S)-1-carboxy-2-methylbutyl]-1-methoxymethanimidate
CID 145580040
2-(2-hydroxyethyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 155764751
Perindopril Impurity 68
CID 176477852

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid (CID 56608344) is (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid is CCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid?
The InChIKey is UKMTWJLEMFDVQR-YMAVLGPOSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-8(3)11(12(15)16)13-9(4)7-10(14)17-6-2/h8,11H,5-7H2,1-4H3,(H,15,16)/b13-9+/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid is sourced from PubChem (CID 56608344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).