3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid

C17H24N3O6P — CID 18724266

IUPAC3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
SMILESCC(C)CC(NP(=O)(O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H24N3O6P/c1-10(2)7-14(20-27(24,25)26)16(21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26)
InChIKeyGKNMEOYLZHYYGW-UHFFFAOYSA-N
MW397.37 g/mol
LogP1.38
Rot. Bonds9

About 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid (PubChem CID 18724266) has the molecular formula C17H24N3O6P and a molecular weight of 397.37 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
PubChem CID18724266
Molecular FormulaC17H24N3O6P
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC Name3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
SMILESCC(C)CC(NP(=O)(O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H24N3O6P/c1-10(2)7-14(20-27(24,25)26)16(21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26)
InChIKeyGKNMEOYLZHYYGW-UHFFFAOYSA-N
XLogP1.38
TPSA151.75 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid (CID 18724266) is 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid is CC(C)CC(NP(=O)(O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid?
The InChIKey is GKNMEOYLZHYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O6P/c1-10(2)7-14(20-27(24,25)26)16(21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26).
What are the key properties of 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid has a molecular weight of 397.37 g/mol, XLogP of 1.38, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).