methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate

C23H34ClN3O6 — CID 155189176

IUPACmethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C23H34ClN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t17-/m0/s1
InChIKeyRNKSOBJMPVSXMK-KRWDZBQOSA-N
MW483.99 g/mol
LogP3.71
Rot. Bonds12

About methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate

methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate (PubChem CID 155189176) has the molecular formula C23H34ClN3O6 and a molecular weight of 483.99 g/mol. Its IUPAC name is methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
PubChem CID155189176
Molecular FormulaC23H34ClN3O6
Molecular Weight483.99 g/mol
Exact Mass483.21
IUPAC Namemethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C23H34ClN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t17-/m0/s1
InChIKeyRNKSOBJMPVSXMK-KRWDZBQOSA-N
XLogP3.71
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
CID 155706727
N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
CID 155706863
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
CID 57223733
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
CID 155189663
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
CID 155189749

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate?
The IUPAC name of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate (CID 155189176) is methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate.
What is the SMILES notation for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate?
The canonical SMILES for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate is COC(=O)CCCCCc1cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate?
The InChIKey is RNKSOBJMPVSXMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34ClN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t17-/m0/s1.
What are the key properties of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate?
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate has a molecular weight of 483.99 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate is sourced from PubChem (CID 155189176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).