2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

C14H20N2O5 — CID 117477516

IUPAC2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCOc1cc(C(N)C(=O)O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-9-6-5-8(7-10(9)20-4)11(15)12(17)18/h5-7,11H,15H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyKJETUOUPRNJNOK-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.13
Rot. Bonds4

About 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 117477516) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID117477516
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCOc1cc(C(N)C(=O)O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-9-6-5-8(7-10(9)20-4)11(15)12(17)18/h5-7,11H,15H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyKJETUOUPRNJNOK-UHFFFAOYSA-N
XLogP2.13
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl]carbamate
CID 117477647
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[2-methoxy-4-(2-methylbutylamino)phenyl]carbamate
CID 103776035
tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
CID 70242201
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
tert-butyl N-[5-[1-(1-aminoethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117491724
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 117477516) is 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is COc1cc(C(N)C(=O)O)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is KJETUOUPRNJNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-9-6-5-8(7-10(9)20-4)11(15)12(17)18/h5-7,11H,15H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 296.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 117477516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).