(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid

C19H29F3N4O6 — CID 52943908

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)/C=C(/C)C(F)(F)F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H29F3N4O6/c1-10(19(20,21)22)9-15(28)23-8-6-5-7-14(17(30)25-12(3)18(31)32)26-16(29)11(2)24-13(4)27/h9,11-12,14H,5-8H2,1-4H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)(H,31,32)/b10-9-/t11-,12-,14-/m0/s1
InChIKeyNMNUAFRFKXBTRK-RYCWWULWSA-N
MW466.46 g/mol
LogP0.38
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 52943908) has the molecular formula C19H29F3N4O6 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID52943908
Molecular FormulaC19H29F3N4O6
Molecular Weight466.46 g/mol
Exact Mass466.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)/C=C(/C)C(F)(F)F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H29F3N4O6/c1-10(19(20,21)22)9-15(28)23-8-6-5-7-14(17(30)25-12(3)18(31)32)26-16(29)11(2)24-13(4)27/h9,11-12,14H,5-8H2,1-4H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)(H,31,32)/b10-9-/t11-,12-,14-/m0/s1
InChIKeyNMNUAFRFKXBTRK-RYCWWULWSA-N
XLogP0.38
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid (CID 52943908) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)/C=C(/C)C(F)(F)F)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is NMNUAFRFKXBTRK-RYCWWULWSA-N. The full InChI is InChI=1S/C19H29F3N4O6/c1-10(19(20,21)22)9-15(28)23-8-6-5-7-14(17(30)25-12(3)18(31)32)26-16(29)11(2)24-13(4)27/h9,11-12,14H,5-8H2,1-4H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)(H,31,32)/b10-9-/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 466.46 g/mol, XLogP of 0.38, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 52943908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).