5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid

C23H36N2O6 — CID 155189661

IUPAC5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
SMILESC[C@@H](OCc1cccc(CCCCC(=O)O)c1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-16(19(12-13-20(24)26)25-22(29)31-23(2,3)4)30-15-18-10-7-9-17(14-18)8-5-6-11-21(27)28/h7,9-10,14,16,19H,5-6,8,11-13,15H2,1-4H3,(H2,24,26)(H,25,29)(H,27,28)/t16-,19+/m1/s1
InChIKeyOCXQFQPRCMXVLC-APWZRJJASA-N
MW436.55 g/mol
LogP3.55
Rot. Bonds13

About 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid

5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid (PubChem CID 155189661) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
PubChem CID155189661
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
SMILESC[C@@H](OCc1cccc(CCCCC(=O)O)c1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-16(19(12-13-20(24)26)25-22(29)31-23(2,3)4)30-15-18-10-7-9-17(14-18)8-5-6-11-21(27)28/h7,9-10,14,16,19H,5-6,8,11-13,15H2,1-4H3,(H2,24,26)(H,25,29)(H,27,28)/t16-,19+/m1/s1
InChIKeyOCXQFQPRCMXVLC-APWZRJJASA-N
XLogP3.55
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.55
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

7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
CID 155189663
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
(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-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
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-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
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-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid?
The IUPAC name of 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid (CID 155189661) is 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid is C[C@@H](OCc1cccc(CCCCC(=O)O)c1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid?
The InChIKey is OCXQFQPRCMXVLC-APWZRJJASA-N. The full InChI is InChI=1S/C23H36N2O6/c1-16(19(12-13-20(24)26)25-22(29)31-23(2,3)4)30-15-18-10-7-9-17(14-18)8-5-6-11-21(27)28/h7,9-10,14,16,19H,5-6,8,11-13,15H2,1-4H3,(H2,24,26)(H,25,29)(H,27,28)/t16-,19+/m1/s1.
What are the key properties of 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid?
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid has a molecular weight of 436.55 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid is sourced from PubChem (CID 155189661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).