2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid

C20H30N2O6 — CID 155170267

IUPAC2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
SMILESCC(OCc1ccc(CC(=O)O)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-13(27-12-15-7-5-14(6-8-15)11-18(24)25)16(9-10-17(21)23)22-19(26)28-20(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25)
InChIKeyYGQCRHIFYXFZQN-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.38
Rot. Bonds10

About 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid

2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid (PubChem CID 155170267) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
PubChem CID155170267
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
SMILESCC(OCc1ccc(CC(=O)O)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-13(27-12-15-7-5-14(6-8-15)11-18(24)25)16(9-10-17(21)23)22-19(26)28-20(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25)
InChIKeyYGQCRHIFYXFZQN-UHFFFAOYSA-N
XLogP2.38
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
CID 155189576
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
CID 155189663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid (CID 155170267) is 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid is CC(OCc1ccc(CC(=O)O)cc1)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid?
The InChIKey is YGQCRHIFYXFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-13(27-12-15-7-5-14(6-8-15)11-18(24)25)16(9-10-17(21)23)22-19(26)28-20(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25).
What are the key properties of 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid?
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 394.47 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 155170267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).