6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate

C18H22N4O6 — CID 102278431

IUPAC6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-13(23)10-12(15(24)14(22-19)16(25)27-4)21-17(26)20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H2,20,21,26)/t12-/m0/s1
InChIKeyPNFDWULIXXWFNL-LBPRGKRZSA-N
MW390.40 g/mol
LogP1.32
Rot. Bonds7

About 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate

6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate (PubChem CID 102278431) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate
PubChem CID102278431
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-13(23)10-12(15(24)14(22-19)16(25)27-4)21-17(26)20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H2,20,21,26)/t12-/m0/s1
InChIKeyPNFDWULIXXWFNL-LBPRGKRZSA-N
XLogP1.32
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate 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

tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
CID 57215821
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
CID 58301914
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate (CID 102278431) is 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate is COC(=O)C(=[N+]=[N-])C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccccc1.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate?
The InChIKey is PNFDWULIXXWFNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-18(2,3)28-13(23)10-12(15(24)14(22-19)16(25)27-4)21-17(26)20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H2,20,21,26)/t12-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate?
6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate has a molecular weight of 390.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate is sourced from PubChem (CID 102278431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).