methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C18H33N3O7 — CID 9209525

IUPACmethyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C18H33N3O7/c1-18(2,3)28-17(25)21(13(16(24)27-5)8-6-7-11-19)14(22)10-9-12(20)15(23)26-4/h12-13H,6-11,19-20H2,1-5H3/t12-,13-/m0/s1
InChIKeyFSMXFXZAJZBOBF-STQMWFEESA-N
MW403.48 g/mol
LogP0.70
Rot. Bonds10

About methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 9209525) has the molecular formula C18H33N3O7 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID9209525
Molecular FormulaC18H33N3O7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Namemethyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C18H33N3O7/c1-18(2,3)28-17(25)21(13(16(24)27-5)8-6-7-11-19)14(22)10-9-12(20)15(23)26-4/h12-13H,6-11,19-20H2,1-5H3/t12-,13-/m0/s1
InChIKeyFSMXFXZAJZBOBF-STQMWFEESA-N
XLogP0.70
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
CID 101428770
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate
CID 57198013
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18608211
tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 140524858
tert-butyl 4,8-diaminooctanoate
CID 155444691
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 9209525) is methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is COC(=O)[C@@H](N)CCC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is FSMXFXZAJZBOBF-STQMWFEESA-N. The full InChI is InChI=1S/C18H33N3O7/c1-18(2,3)28-17(25)21(13(16(24)27-5)8-6-7-11-19)14(22)10-9-12(20)15(23)26-4/h12-13H,6-11,19-20H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 403.48 g/mol, XLogP of 0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 9209525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).