butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C19H29NO9 — CID 70252791

IUPACbutyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCCCOC(=O)[C@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO9/c1-7-8-9-26-14(22)11(20-17(25)29-18(2,3)4)10-12(21)13-15(23)27-19(5,6)28-16(13)24/h11,13H,7-10H2,1-6H3,(H,20,25)/t11-/m0/s1
InChIKeyNCFBEFBPKPWXKO-NSHDSACASA-N
MW415.44 g/mol
LogP1.63
Rot. Bonds8

About butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 70252791) has the molecular formula C19H29NO9 and a molecular weight of 415.44 g/mol. Its IUPAC name is butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID70252791
Molecular FormulaC19H29NO9
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Namebutyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCCCOC(=O)[C@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO9/c1-7-8-9-26-14(22)11(20-17(25)29-18(2,3)4)10-12(21)13-15(23)27-19(5,6)28-16(13)24/h11,13H,7-10H2,1-6H3,(H,20,25)/t11-/m0/s1
InChIKeyNCFBEFBPKPWXKO-NSHDSACASA-N
XLogP1.63
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10907114
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate
CID 160670689
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11048359
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 70252791) is butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCCCOC(=O)[C@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is NCFBEFBPKPWXKO-NSHDSACASA-N. The full InChI is InChI=1S/C19H29NO9/c1-7-8-9-26-14(22)11(20-17(25)29-18(2,3)4)10-12(21)13-15(23)27-19(5,6)28-16(13)24/h11,13H,7-10H2,1-6H3,(H,20,25)/t11-/m0/s1.
What are the key properties of butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 415.44 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 70252791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).