[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid

C18H26N3O5P — CID 20719115

IUPAC[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)P(=O)(O)O
InChIInChI=1S/C18H26N3O5P/c1-11(2)8-16(20-12(3)22)18(23)21-17(27(24,25)26)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,16-17,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)(H2,24,25,26)
InChIKeyVSHPXYNYOPDWCJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.88
Rot. Bonds8

About [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid

[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid (PubChem CID 20719115) has the molecular formula C18H26N3O5P and a molecular weight of 395.40 g/mol. Its IUPAC name is [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
PubChem CID20719115
Molecular FormulaC18H26N3O5P
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)P(=O)(O)O
InChIInChI=1S/C18H26N3O5P/c1-11(2)8-16(20-12(3)22)18(23)21-17(27(24,25)26)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,16-17,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)(H2,24,25,26)
InChIKeyVSHPXYNYOPDWCJ-UHFFFAOYSA-N
XLogP1.88
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
CID 11227124
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid
CID 20731952
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-acetamido-3-(1H-indol-3-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 51164456

Frequently Asked Questions

What is the IUPAC name of [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The IUPAC name of [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid (CID 20719115) is [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid is CC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)P(=O)(O)O.
What is the InChIKey of [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The InChIKey is VSHPXYNYOPDWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3O5P/c1-11(2)8-16(20-12(3)22)18(23)21-17(27(24,25)26)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,16-17,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)(H2,24,25,26).
What are the key properties of [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid has a molecular weight of 395.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid is sourced from PubChem (CID 20719115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).