2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid

C19H24N2O4S — CID 91140988

IUPAC2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
SMILESCOc1ccc2cc(C(C)C(=O)SCC(NC(C)N)C(=O)O)ccc2c1
InChIInChI=1S/C19H24N2O4S/c1-11(19(24)26-10-17(18(22)23)21-12(2)20)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11-12,17,21H,10,20H2,1-3H3,(H,22,23)
InChIKeyCSJBBDLFDXTCAM-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.56
Rot. Bonds8

About 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid

2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid (PubChem CID 91140988) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
PubChem CID91140988
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
SMILESCOc1ccc2cc(C(C)C(=O)SCC(NC(C)N)C(=O)O)ccc2c1
InChIInChI=1S/C19H24N2O4S/c1-11(19(24)26-10-17(18(22)23)21-12(2)20)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11-12,17,21H,10,20H2,1-3H3,(H,22,23)
InChIKeyCSJBBDLFDXTCAM-UHFFFAOYSA-N
XLogP2.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid?
The IUPAC name of 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid (CID 91140988) is 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid?
The canonical SMILES for 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid is COc1ccc2cc(C(C)C(=O)SCC(NC(C)N)C(=O)O)ccc2c1.
What is the InChIKey of 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid?
The InChIKey is CSJBBDLFDXTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-11(19(24)26-10-17(18(22)23)21-12(2)20)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11-12,17,21H,10,20H2,1-3H3,(H,22,23).
What are the key properties of 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid?
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid is sourced from PubChem (CID 91140988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).