(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid

C27H33F3N4O6 — CID 138550019

IUPAC(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid
SMILESCCC[C@H](N)C(=O)N[C@@H](Cc1cccc(Oc2cccc(C[C@H](NC(C)=O)C(=O)O)c2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H33F3N4O6/c1-3-6-21(31)24(36)34-22(25(37)32-15-27(28,29)30)13-17-7-4-9-19(11-17)40-20-10-5-8-18(12-20)14-23(26(38)39)33-16(2)35/h4-5,7-12,21-23H,3,6,13-15,31H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)/t21-,22-,23-/m0/s1
InChIKeyYYHKECLMZRLXPX-VABKMULXSA-N
MW566.58 g/mol
LogP2.44
Rot. Bonds14

About (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid

(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid (PubChem CID 138550019) has the molecular formula C27H33F3N4O6 and a molecular weight of 566.58 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid
PubChem CID138550019
Molecular FormulaC27H33F3N4O6
Molecular Weight566.58 g/mol
Exact Mass566.24
IUPAC Name(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid
SMILESCCC[C@H](N)C(=O)N[C@@H](Cc1cccc(Oc2cccc(C[C@H](NC(C)=O)C(=O)O)c2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H33F3N4O6/c1-3-6-21(31)24(36)34-22(25(37)32-15-27(28,29)30)13-17-7-4-9-19(11-17)40-20-10-5-8-18(12-20)14-23(26(38)39)33-16(2)35/h4-5,7-12,21-23H,3,6,13-15,31H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)/t21-,22-,23-/m0/s1
InChIKeyYYHKECLMZRLXPX-VABKMULXSA-N
XLogP2.44
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
CID 138550186
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
CID 167756831
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid (CID 138550019) is (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid is CCC[C@H](N)C(=O)N[C@@H](Cc1cccc(Oc2cccc(C[C@H](NC(C)=O)C(=O)O)c2)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid?
The InChIKey is YYHKECLMZRLXPX-VABKMULXSA-N. The full InChI is InChI=1S/C27H33F3N4O6/c1-3-6-21(31)24(36)34-22(25(37)32-15-27(28,29)30)13-17-7-4-9-19(11-17)40-20-10-5-8-18(12-20)14-23(26(38)39)33-16(2)35/h4-5,7-12,21-23H,3,6,13-15,31H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid?
(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid has a molecular weight of 566.58 g/mol, XLogP of 2.44, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 138550019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).