methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate

C17H29NO7 — CID 89252722

IUPACmethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
SMILESCOC(=O)CC[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-11(19)12(9-10-13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h12H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyBCJFEUDDVZKXMT-LBPRGKRZSA-N
MW359.42 g/mol
LogP3.07
Rot. Bonds5

About methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate

methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate (PubChem CID 89252722) has the molecular formula C17H29NO7 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
PubChem CID89252722
Molecular FormulaC17H29NO7
Molecular Weight359.42 g/mol
Exact Mass359.19
IUPAC Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
SMILESCOC(=O)CC[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-11(19)12(9-10-13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h12H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyBCJFEUDDVZKXMT-LBPRGKRZSA-N
XLogP3.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate 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

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid
CID 174690842
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate?
The IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate (CID 89252722) is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate.
What is the SMILES notation for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate?
The canonical SMILES for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate is COC(=O)CC[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate?
The InChIKey is BCJFEUDDVZKXMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29NO7/c1-11(19)12(9-10-13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h12H,9-10H2,1-8H3/t12-/m0/s1.
What are the key properties of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate?
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate has a molecular weight of 359.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate is sourced from PubChem (CID 89252722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).