methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate

C21H32N2O5 — CID 54072959

IUPACmethyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCN[C@@H](Cc1ccccc1)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23-19(25)17(15-16-11-7-5-8-12-16)22-14-10-6-9-13-18(24)27-4/h5,7-8,11-12,17,22H,6,9-10,13-15H2,1-4H3,(H,23,25,26)/t17-/m0/s1
InChIKeyMHTIORDAYITWDK-KRWDZBQOSA-N
MW392.50 g/mol
LogP2.97
Rot. Bonds10

About methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate

methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate (PubChem CID 54072959) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
PubChem CID54072959
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCN[C@@H](Cc1ccccc1)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23-19(25)17(15-16-11-7-5-8-12-16)22-14-10-6-9-13-18(24)27-4/h5,7-8,11-12,17,22H,6,9-10,13-15H2,1-4H3,(H,23,25,26)/t17-/m0/s1
InChIKeyMHTIORDAYITWDK-KRWDZBQOSA-N
XLogP2.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
CID 70402985
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
methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
CID 102351829
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
CID 91354533
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate (CID 54072959) is methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate is COC(=O)CCCCCN[C@@H](Cc1ccccc1)C(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?
The InChIKey is MHTIORDAYITWDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23-19(25)17(15-16-11-7-5-8-12-16)22-14-10-6-9-13-18(24)27-4/h5,7-8,11-12,17,22H,6,9-10,13-15H2,1-4H3,(H,23,25,26)/t17-/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?
methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate has a molecular weight of 392.50 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate is sourced from PubChem (CID 54072959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).