methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate

C19H30N2O5 — CID 15850730

IUPACmethyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(23)21-11-5-6-12-25-15-9-7-14(8-10-15)13-16(20)17(22)24-4/h7-10,16H,5-6,11-13,20H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyKFDSCUVTSULZPM-INIZCTEOSA-N
MW366.46 g/mol
LogP2.41
Rot. Bonds9

About methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate (PubChem CID 15850730) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
PubChem CID15850730
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namemethyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(23)21-11-5-6-12-25-15-9-7-14(8-10-15)13-16(20)17(22)24-4/h7-10,16H,5-6,11-13,20H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyKFDSCUVTSULZPM-INIZCTEOSA-N
XLogP2.41
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate
CID 18625854
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate
CID 18626019
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate (CID 15850730) is methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(OCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate?
The InChIKey is KFDSCUVTSULZPM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-19(2,3)26-18(23)21-11-5-6-12-25-15-9-7-14(8-10-15)13-16(20)17(22)24-4/h7-10,16H,5-6,11-13,20H2,1-4H3,(H,21,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate has a molecular weight of 366.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate is sourced from PubChem (CID 15850730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).