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

C19H22N2O5S2 — CID 88778709

IUPAC(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H22N2O5S2/c1-11(22)27-9-14(10-28-12(2)23)18(24)21-17(19(25)26)7-13-8-20-16-6-4-3-5-15(13)16/h3-6,8,14,17,20H,7,9-10H2,1-2H3,(H,21,24)(H,25,26)/t17-/m0/s1
InChIKeySUUPVYPOJAYUFR-KRWDZBQOSA-N
MW422.53 g/mol
LogP2.46
Rot. Bonds9

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

(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 88778709) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID88778709
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H22N2O5S2/c1-11(22)27-9-14(10-28-12(2)23)18(24)21-17(19(25)26)7-13-8-20-16-6-4-3-5-15(13)16/h3-6,8,14,17,20H,7,9-10H2,1-2H3,(H,21,24)(H,25,26)/t17-/m0/s1
InChIKeySUUPVYPOJAYUFR-KRWDZBQOSA-N
XLogP2.46
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54095502
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(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-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-2-[[(2R)-2-(deuterioamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 139625493
(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
(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
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 88778709) is (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SUUPVYPOJAYUFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-11(22)27-9-14(10-28-12(2)23)18(24)21-17(19(25)26)7-13-8-20-16-6-4-3-5-15(13)16/h3-6,8,14,17,20H,7,9-10H2,1-2H3,(H,21,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 88778709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).