(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid

C17H19N3O4S — CID 175964958

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@H](N=C=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-25-7-6-14(19-10-21)16(22)20-15(17(23)24)8-11-9-18-13-5-3-2-4-12(11)13/h2-5,9,14-15,18H,6-8H2,1H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyMCUDDAJWOYUASY-GJZGRUSLSA-N
MW361.42 g/mol
LogP1.74
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 175964958) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID175964958
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@H](N=C=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-25-7-6-14(19-10-21)16(22)20-15(17(23)24)8-11-9-18-13-5-3-2-4-12(11)13/h2-5,9,14-15,18H,6-8H2,1H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyMCUDDAJWOYUASY-GJZGRUSLSA-N
XLogP1.74
TPSA111.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999875
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145457007
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237690
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237435
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19998396
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19998177
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310497
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311396
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18489802
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489814
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999735

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 175964958) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCC[C@H](N=C=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is MCUDDAJWOYUASY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25-7-6-14(19-10-21)16(22)20-15(17(23)24)8-11-9-18-13-5-3-2-4-12(11)13/h2-5,9,14-15,18H,6-8H2,1H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 175964958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).