2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid

C20H23N2O4P — CID 69296374

IUPAC2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid
SMILESCC(CC(NP(=O)(O)Cc1ccccc1)C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23N2O4P/c1-14(17-12-21-18-10-6-5-9-16(17)18)11-19(20(23)24)22-27(25,26)13-15-7-3-2-4-8-15/h2-10,12,14,19,21H,11,13H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeySFNXLLBVDPZTQK-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.09
Rot. Bonds8

About 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid

2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid (PubChem CID 69296374) has the molecular formula C20H23N2O4P and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid
PubChem CID69296374
Molecular FormulaC20H23N2O4P
Molecular Weight386.39 g/mol
Exact Mass386.14
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid
SMILESCC(CC(NP(=O)(O)Cc1ccccc1)C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23N2O4P/c1-14(17-12-21-18-10-6-5-9-16(17)18)11-19(20(23)24)22-27(25,26)13-15-7-3-2-4-8-15/h2-10,12,14,19,21H,11,13H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeySFNXLLBVDPZTQK-UHFFFAOYSA-N
XLogP4.09
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
N-benzyl-2-(1H-indol-3-yl)propan-1-amine
CID 132526366
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 142639824
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
CID 101354661
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid (CID 69296374) is 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid is CC(CC(NP(=O)(O)Cc1ccccc1)C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid?
The InChIKey is SFNXLLBVDPZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O4P/c1-14(17-12-21-18-10-6-5-9-16(17)18)11-19(20(23)24)22-27(25,26)13-15-7-3-2-4-8-15/h2-10,12,14,19,21H,11,13H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid?
2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid has a molecular weight of 386.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]amino]-4-(1H-indol-3-yl)pentanoic acid is sourced from PubChem (CID 69296374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).