6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid

C28H44F3N3O8 — CID 171927311

IUPAC6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCCC(=O)O)c1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43N3O6.C2HF3O2/c1-4-5-13-28-25(33)18(2)15-23(30)22(29-26(34)19(3)27)17-20-10-9-11-21(16-20)35-14-8-6-7-12-24(31)32;3-2(4,5)1(6)7/h9-11,16,18-19,22-23,30H,4-8,12-15,17,27H2,1-3H3,(H,28,33)(H,29,34)(H,31,32);(H,6,7)/t18-,19+,22+,23+;/m1./s1
InChIKeyPQKRJCPHMNWJOT-QHUCWUINSA-N
MW607.67 g/mol
LogP3.02
Rot. Bonds18

About 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid

6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171927311) has the molecular formula C28H44F3N3O8 and a molecular weight of 607.67 g/mol. Its IUPAC name is 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171927311
Molecular FormulaC28H44F3N3O8
Molecular Weight607.67 g/mol
Exact Mass607.31
IUPAC Name6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCCC(=O)O)c1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43N3O6.C2HF3O2/c1-4-5-13-28-25(33)18(2)15-23(30)22(29-26(34)19(3)27)17-20-10-9-11-21(16-20)35-14-8-6-7-12-24(31)32;3-2(4,5)1(6)7/h9-11,16,18-19,22-23,30H,4-8,12-15,17,27H2,1-3H3,(H,28,33)(H,29,34)(H,31,32);(H,6,7)/t18-,19+,22+,23+;/m1./s1
InChIKeyPQKRJCPHMNWJOT-QHUCWUINSA-N
XLogP3.02
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid
CID 91170480
tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 69144566
tert-butyl 6-[3-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 11505612
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid (CID 171927311) is 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCCC(=O)O)c1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PQKRJCPHMNWJOT-QHUCWUINSA-N. The full InChI is InChI=1S/C26H43N3O6.C2HF3O2/c1-4-5-13-28-25(33)18(2)15-23(30)22(29-26(34)19(3)27)17-20-10-9-11-21(16-20)35-14-8-6-7-12-24(31)32;3-2(4,5)1(6)7/h9-11,16,18-19,22-23,30H,4-8,12-15,17,27H2,1-3H3,(H,28,33)(H,29,34)(H,31,32);(H,6,7)/t18-,19+,22+,23+;/m1./s1.
What are the key properties of 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid?
6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 607.67 g/mol, XLogP of 3.02, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).