methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate

C21H29NO6 — CID 15320787

IUPACmethyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate
SMILESC=C(C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C21H29NO6/c1-6-26-20(24)22(13-16-10-8-7-9-11-16)17(12-15(2)19(23)25-5)18-14-27-21(3,4)28-18/h7-11,17-18H,2,6,12-14H2,1,3-5H3/t17-,18+/m0/s1
InChIKeyZGCQQZBXYJTBAU-ZWKOTPCHSA-N
MW391.46 g/mol
LogP3.28
Rot. Bonds8

About methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate

methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate (PubChem CID 15320787) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate
PubChem CID15320787
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate
SMILESC=C(C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C21H29NO6/c1-6-26-20(24)22(13-16-10-8-7-9-11-16)17(12-15(2)19(23)25-5)18-14-27-21(3,4)28-18/h7-11,17-18H,2,6,12-14H2,1,3-5H3/t17-,18+/m0/s1
InChIKeyZGCQQZBXYJTBAU-ZWKOTPCHSA-N
XLogP3.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate?
The IUPAC name of methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate (CID 15320787) is methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate.
What is the SMILES notation for methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate?
The canonical SMILES for methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate is C=C(C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC.
What is the InChIKey of methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate?
The InChIKey is ZGCQQZBXYJTBAU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-26-20(24)22(13-16-10-8-7-9-11-16)17(12-15(2)19(23)25-5)18-14-27-21(3,4)28-18/h7-11,17-18H,2,6,12-14H2,1,3-5H3/t17-,18+/m0/s1.
What are the key properties of methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate?
methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate has a molecular weight of 391.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[benzyl(ethoxycarbonyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebutanoate is sourced from PubChem (CID 15320787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).