(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid

C19H21NO5S — CID 3037762

IUPAC(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)SC[C@H](NC(C)=O)C(=O)O)ccc2c1
InChIInChI=1S/C19H21NO5S/c1-11(19(24)26-10-17(18(22)23)20-12(2)21)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11,17H,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,17-/m0/s1
InChIKeyHDTMMJMHZFBNKY-GTNSWQLSSA-N
MW375.45 g/mol
LogP2.80
Rot. Bonds7

About (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid (PubChem CID 3037762) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid
PubChem CID3037762
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)SC[C@H](NC(C)=O)C(=O)O)ccc2c1
InChIInChI=1S/C19H21NO5S/c1-11(19(24)26-10-17(18(22)23)20-12(2)21)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11,17H,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,17-/m0/s1
InChIKeyHDTMMJMHZFBNKY-GTNSWQLSSA-N
XLogP2.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid (CID 3037762) is (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid is COc1ccc2cc([C@H](C)C(=O)SC[C@H](NC(C)=O)C(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid?
The InChIKey is HDTMMJMHZFBNKY-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-11(19(24)26-10-17(18(22)23)20-12(2)21)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11,17H,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,17-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 3037762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).