methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate

C21H32N2O6 — CID 22951735

IUPACmethyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
SMILESCCCCCNC(=O)C(Cc1ccc(O)c(C(=O)OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-6-7-8-11-22-18(25)16(23-20(27)29-21(2,3)4)13-14-9-10-17(24)15(12-14)19(26)28-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,22,25)(H,23,27)
InChIKeySZQPWDPSUSOFNA-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.92
Rot. Bonds9

About methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate

methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate (PubChem CID 22951735) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
PubChem CID22951735
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namemethyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
SMILESCCCCCNC(=O)C(Cc1ccc(O)c(C(=O)OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-6-7-8-11-22-18(25)16(23-20(27)29-21(2,3)4)13-14-9-10-17(24)15(12-14)19(26)28-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,22,25)(H,23,27)
InChIKeySZQPWDPSUSOFNA-UHFFFAOYSA-N
XLogP2.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782
benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
CID 22951704
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 59897167
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
CID 11732555
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175821789
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate (CID 22951735) is methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate is CCCCCNC(=O)C(Cc1ccc(O)c(C(=O)OC)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?
The InChIKey is SZQPWDPSUSOFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-6-7-8-11-22-18(25)16(23-20(27)29-21(2,3)4)13-14-9-10-17(24)15(12-14)19(26)28-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,22,25)(H,23,27).
What are the key properties of methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?
methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate is sourced from PubChem (CID 22951735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).