(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid

C22H26FN3O2 — CID 70199036

IUPAC(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESNCC(CCc1ccccc1F)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H26FN3O2/c23-20-7-3-1-5-15(20)9-10-17(13-24)26-18(12-22(27)28)11-16-14-25-21-8-4-2-6-19(16)21/h1-8,14,17-18,25-26H,9-13,24H2,(H,27,28)/t17?,18-/m0/s1
InChIKeyPOJQBIUOXJBGFR-ZVAWYAOSSA-N
MW383.47 g/mol
LogP3.24
Rot. Bonds10

About (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 70199036) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID70199036
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESNCC(CCc1ccccc1F)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H26FN3O2/c23-20-7-3-1-5-15(20)9-10-17(13-24)26-18(12-22(27)28)11-16-14-25-21-8-4-2-6-19(16)21/h1-8,14,17-18,25-26H,9-13,24H2,(H,27,28)/t17?,18-/m0/s1
InChIKeyPOJQBIUOXJBGFR-ZVAWYAOSSA-N
XLogP3.24
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70202914
(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
CID 70202703
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
3-(1H-indol-3-yl)-2-N-tritylpropane-1,2-diamine
CID 10717575
2-fluoro-3-(1H-indol-3-yl)propan-1-amine
CID 134163133
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962
(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 21014124
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
N-(1-aminohexan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 80697180
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 70199036) is (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is NCC(CCc1ccccc1F)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is POJQBIUOXJBGFR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-20-7-3-1-5-15(20)9-10-17(13-24)26-18(12-22(27)28)11-16-14-25-21-8-4-2-6-19(16)21/h1-8,14,17-18,25-26H,9-13,24H2,(H,27,28)/t17?,18-/m0/s1.
What are the key properties of (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 70199036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).