(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid

C17H21N3O3S — CID 71510444

IUPAC(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid
SMILESC=CCSCC(N)C(=O)N[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-2-7-24-10-13(18)16(21)20-15(17(22)23)9-11-3-4-14-12(8-11)5-6-19-14/h2-6,8,13,15,19H,1,7,9-10,18H2,(H,20,21)(H,22,23)/t13?,15-/m0/s1
InChIKeyMEPTUEBPYDBBFK-WUJWULDRSA-N
MW347.44 g/mol
LogP1.53
Rot. Bonds9

About (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid

(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid (PubChem CID 71510444) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid
PubChem CID71510444
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid
SMILESC=CCSCC(N)C(=O)N[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-2-7-24-10-13(18)16(21)20-15(17(22)23)9-11-3-4-14-12(8-11)5-6-19-14/h2-6,8,13,15,19H,1,7,9-10,18H2,(H,20,21)(H,22,23)/t13?,15-/m0/s1
InChIKeyMEPTUEBPYDBBFK-WUJWULDRSA-N
XLogP1.53
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-amino-N-(1H-indol-5-yl)-3-phenylpropanamide
CID 61250453
(2R)-5-amino-2-[3-(1H-indol-5-yl)propanoylamino]-5-oxopentanoic acid
CID 166310395
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-6-yl)propanoic acid
CID 103694695
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 135362088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid (CID 71510444) is (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid is C=CCSCC(N)C(=O)N[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid?
The InChIKey is MEPTUEBPYDBBFK-WUJWULDRSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-7-24-10-13(18)16(21)20-15(17(22)23)9-11-3-4-14-12(8-11)5-6-19-14/h2-6,8,13,15,19H,1,7,9-10,18H2,(H,20,21)(H,22,23)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid?
(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid is sourced from PubChem (CID 71510444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).