7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid

C25H40N2O6 — CID 155188553

IUPAC7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
SMILESC[C@@H](OCc1ccc(CCCCCCC(=O)O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N2O6/c1-18(21(15-16-22(26)28)27-24(31)33-25(2,3)4)32-17-20-13-11-19(12-14-20)9-7-5-6-8-10-23(29)30/h11-14,18,21H,5-10,15-17H2,1-4H3,(H2,26,28)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChIKeyVYDMNLPOVQMDGT-NQIIRXRSSA-N
MW464.60 g/mol
LogP4.33
Rot. Bonds15

About 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid

7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid (PubChem CID 155188553) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
PubChem CID155188553
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
SMILESC[C@@H](OCc1ccc(CCCCCCC(=O)O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N2O6/c1-18(21(15-16-22(26)28)27-24(31)33-25(2,3)4)32-17-20-13-11-19(12-14-20)9-7-5-6-8-10-23(29)30/h11-14,18,21H,5-10,15-17H2,1-4H3,(H2,26,28)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChIKeyVYDMNLPOVQMDGT-NQIIRXRSSA-N
XLogP4.33
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
CID 155189663
(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-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
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
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
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid (CID 155188553) is 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid is C[C@@H](OCc1ccc(CCCCCCC(=O)O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid?
The InChIKey is VYDMNLPOVQMDGT-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-18(21(15-16-22(26)28)27-24(31)33-25(2,3)4)32-17-20-13-11-19(12-14-20)9-7-5-6-8-10-23(29)30/h11-14,18,21H,5-10,15-17H2,1-4H3,(H2,26,28)(H,27,31)(H,29,30)/t18-,21+/m1/s1.
What are the key properties of 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid?
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid has a molecular weight of 464.60 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid is sourced from PubChem (CID 155188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).