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

C23H29N3O3 — CID 70202914

IUPAC(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCOc1ccc(CCC(CN)N[C@H](CC(=O)O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-10-7-16(8-11-20)6-9-18(14-24)26-19(13-23(27)28)12-17-15-25-22-5-3-2-4-21(17)22/h2-5,7-8,10-11,15,18-19,25-26H,6,9,12-14,24H2,1H3,(H,27,28)/t18?,19-/m0/s1
InChIKeyBXKHPBKUIVKHRT-GGYWPGCISA-N
MW395.50 g/mol
LogP3.11
Rot. Bonds11

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

(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 70202914) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID70202914
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCOc1ccc(CCC(CN)N[C@H](CC(=O)O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-10-7-16(8-11-20)6-9-18(14-24)26-19(13-23(27)28)12-17-15-25-22-5-3-2-4-21(17)22/h2-5,7-8,10-11,15,18-19,25-26H,6,9,12-14,24H2,1H3,(H,27,28)/t18?,19-/m0/s1
InChIKeyBXKHPBKUIVKHRT-GGYWPGCISA-N
XLogP3.11
TPSA100.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70199036
(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-[1-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70206126
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 119956362
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
N-[(1R)-1,2-bis(4-methoxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 9451408
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide
CID 58965078
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 70202914) is (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is COc1ccc(CCC(CN)N[C@H](CC(=O)O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is BXKHPBKUIVKHRT-GGYWPGCISA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-20-10-7-16(8-11-20)6-9-18(14-24)26-19(13-23(27)28)12-17-15-25-22-5-3-2-4-21(17)22/h2-5,7-8,10-11,15,18-19,25-26H,6,9,12-14,24H2,1H3,(H,27,28)/t18?,19-/m0/s1.
What are the key properties of (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 70202914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).