(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid

C14H19N3O5S — CID 175012542

IUPAC(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
SMILESCS(=O)(=O)NC(O)Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C14H19N3O5S/c1-23(21,22)16-13(18)8-17-7-9(6-11(15)14(19)20)10-4-2-3-5-12(10)17/h2-5,7,11,13,16,18H,6,8,15H2,1H3,(H,19,20)/t11-,13?/m0/s1
InChIKeyYEOZJEGGFLMUOT-AMGKYWFPSA-N
MW341.39 g/mol
LogP-0.54
Rot. Bonds7

About (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid (PubChem CID 175012542) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
PubChem CID175012542
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
SMILESCS(=O)(=O)NC(O)Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C14H19N3O5S/c1-23(21,22)16-13(18)8-17-7-9(6-11(15)14(19)20)10-4-2-3-5-12(10)17/h2-5,7,11,13,16,18H,6,8,15H2,1H3,(H,19,20)/t11-,13?/m0/s1
InChIKeyYEOZJEGGFLMUOT-AMGKYWFPSA-N
XLogP-0.54
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid (CID 175012542) is (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid is CS(=O)(=O)NC(O)Cn1cc(C[C@H](N)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid?
The InChIKey is YEOZJEGGFLMUOT-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-23(21,22)16-13(18)8-17-7-9(6-11(15)14(19)20)10-4-2-3-5-12(10)17/h2-5,7,11,13,16,18H,6,8,15H2,1H3,(H,19,20)/t11-,13?/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid has a molecular weight of 341.39 g/mol, XLogP of -0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 175012542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).