methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate

C20H33NO7 — CID 56833986

IUPACmethyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate
SMILESC=C[C@H](C)O[C@H](C=C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-11-13(3)26-14(12-2)15(16(22)25-10)21(17(23)27-19(4,5)6)18(24)28-20(7,8)9/h11-15H,1-2H2,3-10H3/t13-,14+,15-/m0/s1
InChIKeyWQQUBROTADFTOR-ZNMIVQPWSA-N
MW399.48 g/mol
LogP3.85
Rot. Bonds7

About methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate

methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate (PubChem CID 56833986) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate
PubChem CID56833986
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Namemethyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate
SMILESC=C[C@H](C)O[C@H](C=C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-11-13(3)26-14(12-2)15(16(22)25-10)21(17(23)27-19(4,5)6)18(24)28-20(7,8)9/h11-15H,1-2H2,3-10H3/t13-,14+,15-/m0/s1
InChIKeyWQQUBROTADFTOR-ZNMIVQPWSA-N
XLogP3.85
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447
trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 125180456
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
ditert-butyl methyl methanetricarboxylate
CID 45278404

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate?
The IUPAC name of methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate (CID 56833986) is methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate.
What is the SMILES notation for methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate?
The canonical SMILES for methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate is C=C[C@H](C)O[C@H](C=C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate?
The InChIKey is WQQUBROTADFTOR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H33NO7/c1-11-13(3)26-14(12-2)15(16(22)25-10)21(17(23)27-19(4,5)6)18(24)28-20(7,8)9/h11-15H,1-2H2,3-10H3/t13-,14+,15-/m0/s1.
What are the key properties of methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate?
methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate has a molecular weight of 399.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate is sourced from PubChem (CID 56833986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).