benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate

C23H35NO6 — CID 15606069

IUPACbenzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
SMILESCCCCC[C@@H](OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-7-8-10-15-19(21(26)28-16-18-13-11-9-12-14-18)29-20(25)17(2)24(6)22(27)30-23(3,4)5/h9,11-14,17,19H,7-8,10,15-16H2,1-6H3/t17-,19+/m0/s1
InChIKeyQHBNMMCFOISCNG-PKOBYXMFSA-N
MW421.53 g/mol
LogP4.48
Rot. Bonds10

About benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate

benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate (PubChem CID 15606069) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
PubChem CID15606069
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Namebenzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
SMILESCCCCC[C@@H](OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-7-8-10-15-19(21(26)28-16-18-13-11-9-12-14-18)29-20(25)17(2)24(6)22(27)30-23(3,4)5/h9,11-14,17,19H,7-8,10,15-16H2,1-6H3/t17-,19+/m0/s1
InChIKeyQHBNMMCFOISCNG-PKOBYXMFSA-N
XLogP4.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate (CID 15606069) is benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate is CCCCC[C@@H](OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate?
The InChIKey is QHBNMMCFOISCNG-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H35NO6/c1-7-8-10-15-19(21(26)28-16-18-13-11-9-12-14-18)29-20(25)17(2)24(6)22(27)30-23(3,4)5/h9,11-14,17,19H,7-8,10,15-16H2,1-6H3/t17-,19+/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate?
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate has a molecular weight of 421.53 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate is sourced from PubChem (CID 15606069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).