(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid

C16H29NO3 — CID 11219823

IUPAC(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid
SMILESCCCCCCC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20)/b11-10+/t14-/m0/s1
InChIKeyYPPFTDJUDAEWHK-VNDWYCCKSA-N
MW283.41 g/mol
LogP3.52
Rot. Bonds11

About (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 11219823) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID11219823
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid
SMILESCCCCCCC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20)/b11-10+/t14-/m0/s1
InChIKeyYPPFTDJUDAEWHK-VNDWYCCKSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid (CID 11219823) is (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid is CCCCCCC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is YPPFTDJUDAEWHK-VNDWYCCKSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20)/b11-10+/t14-/m0/s1.
What are the key properties of (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-dec-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11219823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).