(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid

C24H24N2O4S — CID 71272007

IUPAC(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
SMILESC[C@@H](Nc1cccc2ccccc12)C(=O)O.C[C@@H](Nc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO2.C11H11NO2S/c1-9(13(15)16)14-12-8-4-6-10-5-2-3-7-11(10)12;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-9,14H,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t9-;7-/m11/s1
InChIKeyDNNJHMJZYYZAST-XPNWLKPYSA-N
MW436.53 g/mol
LogP5.51
Rot. Bonds6

About (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid

(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid (PubChem CID 71272007) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
PubChem CID71272007
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
SMILESC[C@@H](Nc1cccc2ccccc12)C(=O)O.C[C@@H](Nc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO2.C11H11NO2S/c1-9(13(15)16)14-12-8-4-6-10-5-2-3-7-11(10)12;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-9,14H,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t9-;7-/m11/s1
InChIKeyDNNJHMJZYYZAST-XPNWLKPYSA-N
XLogP5.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 66694712
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(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid
CID 118903731
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
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CID 174596084
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
2-[(2-methylnaphthalen-1-yl)amino]propanoic acid
CID 22906744
2-(naphthalen-1-ylamino)propan-1-ol
CID 19963404
(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride
CID 70550439
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid?
The IUPAC name of (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid (CID 71272007) is (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid?
The canonical SMILES for (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid is C[C@@H](Nc1cccc2ccccc12)C(=O)O.C[C@@H](Nc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid?
The InChIKey is DNNJHMJZYYZAST-XPNWLKPYSA-N. The full InChI is InChI=1S/C13H13NO2.C11H11NO2S/c1-9(13(15)16)14-12-8-4-6-10-5-2-3-7-11(10)12;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-9,14H,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t9-;7-/m11/s1.
What are the key properties of (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid?
(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid has a molecular weight of 436.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid is sourced from PubChem (CID 71272007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).