2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

C19H18N2O4S2 — CID 122180367

IUPAC2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1
InChIInChI=1S/C19H18N2O4S2/c22-17(9-13-4-3-7-26-13)21-16(19(25)27-11-18(23)24)8-12-10-20-15-6-2-1-5-14(12)15/h1-7,10,16,20H,8-9,11H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyFMUSWNHCERYHBK-INIZCTEOSA-N
MW402.50 g/mol
LogP2.84
Rot. Bonds8

About 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 122180367) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID122180367
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1
InChIInChI=1S/C19H18N2O4S2/c22-17(9-13-4-3-7-26-13)21-16(19(25)27-11-18(23)24)8-12-10-20-15-6-2-1-5-14(12)15/h1-7,10,16,20H,8-9,11H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyFMUSWNHCERYHBK-INIZCTEOSA-N
XLogP2.84
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (CID 122180367) is 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1.
What is the InChIKey of 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is FMUSWNHCERYHBK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-17(9-13-4-3-7-26-13)21-16(19(25)27-11-18(23)24)8-12-10-20-15-6-2-1-5-14(12)15/h1-7,10,16,20H,8-9,11H2,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 402.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).