(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H23BrN2O4S — CID 54095502

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)SCC(Cc1cccc(Br)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H23BrN2O4S/c1-14(27)31-13-17(9-15-5-4-6-18(24)10-15)22(28)26-21(23(29)30)11-16-12-25-20-8-3-2-7-19(16)20/h2-8,10,12,17,21,25H,9,11,13H2,1H3,(H,26,28)(H,29,30)/t17?,21-/m0/s1
InChIKeyMWVAZMLJTVLDPS-LFABVHOISA-N
MW503.42 g/mol
LogP4.18
Rot. Bonds9

About (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 54095502) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID54095502
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)SCC(Cc1cccc(Br)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H23BrN2O4S/c1-14(27)31-13-17(9-15-5-4-6-18(24)10-15)22(28)26-21(23(29)30)11-16-12-25-20-8-3-2-7-19(16)20/h2-8,10,12,17,21,25H,9,11,13H2,1H3,(H,26,28)(H,29,30)/t17?,21-/m0/s1
InChIKeyMWVAZMLJTVLDPS-LFABVHOISA-N
XLogP4.18
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 88778709
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 54095502) is (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)SCC(Cc1cccc(Br)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MWVAZMLJTVLDPS-LFABVHOISA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-14(27)31-13-17(9-15-5-4-6-18(24)10-15)22(28)26-21(23(29)30)11-16-12-25-20-8-3-2-7-19(16)20/h2-8,10,12,17,21,25H,9,11,13H2,1H3,(H,26,28)(H,29,30)/t17?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 503.42 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 54095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).