methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate

C19H34N2O4 — CID 56992266

IUPACmethyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate
SMILESC=CC[C@H](C(=O)OC)C(CC(C)C)C(=O)NC(C)(C(N)=O)C(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-9-10-13(16(23)25-8)14(11-12(2)3)15(22)21-19(7,17(20)24)18(4,5)6/h9,12-14H,1,10-11H2,2-8H3,(H2,20,24)(H,21,22)/t13-,14?,19?/m0/s1
InChIKeyPBWBDKAMAUQZAA-CDJWAVJASA-N
MW354.49 g/mol
LogP2.42
Rot. Bonds9

About methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate

methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate (PubChem CID 56992266) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate
PubChem CID56992266
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namemethyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate
SMILESC=CC[C@H](C(=O)OC)C(CC(C)C)C(=O)NC(C)(C(N)=O)C(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-9-10-13(16(23)25-8)14(11-12(2)3)15(22)21-19(7,17(20)24)18(4,5)6/h9,12-14H,1,10-11H2,2-8H3,(H2,20,24)(H,21,22)/t13-,14?,19?/m0/s1
InChIKeyPBWBDKAMAUQZAA-CDJWAVJASA-N
XLogP2.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid-tert-butyl ester
CID 19083200
(2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88256008
(2S,3R)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 10619051
(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 135779860

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The IUPAC name of methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate (CID 56992266) is methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate.
What is the SMILES notation for methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The canonical SMILES for methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate is C=CC[C@H](C(=O)OC)C(CC(C)C)C(=O)NC(C)(C(N)=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The InChIKey is PBWBDKAMAUQZAA-CDJWAVJASA-N. The full InChI is InChI=1S/C19H34N2O4/c1-9-10-13(16(23)25-8)14(11-12(2)3)15(22)21-19(7,17(20)24)18(4,5)6/h9,12-14H,1,10-11H2,2-8H3,(H2,20,24)(H,21,22)/t13-,14?,19?/m0/s1.
What are the key properties of methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate has a molecular weight of 354.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 56992266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).