methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C16H30N2O5 — CID 101382331

IUPACmethyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCOC(=O)C[C@H](NC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(2)8-12(18-15(21)23-16(4,5)6)13(17-11(3)19)9-14(20)22-7/h10,12-13H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t12-,13-/m0/s1
InChIKeyZBQKNFTUUDVUMP-STQMWFEESA-N
MW330.43 g/mol
LogP1.99
Rot. Bonds7

About methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 101382331) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID101382331
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namemethyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCOC(=O)C[C@H](NC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(2)8-12(18-15(21)23-16(4,5)6)13(17-11(3)19)9-14(20)22-7/h10,12-13H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t12-,13-/m0/s1
InChIKeyZBQKNFTUUDVUMP-STQMWFEESA-N
XLogP1.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate with MolForge

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Related Compounds

methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 11328197
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
methyl (3R)-4-methyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]pentanoate
CID 102173101
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 101382331) is methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is COC(=O)C[C@H](NC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is ZBQKNFTUUDVUMP-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O5/c1-10(2)8-12(18-15(21)23-16(4,5)6)13(17-11(3)19)9-14(20)22-7/h10,12-13H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t12-,13-/m0/s1.
What are the key properties of methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 330.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 101382331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).