(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid

C16H18N2O6S3 — CID 151966801

IUPAC(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C16H18N2O6S3/c17-12(15(19)20)8-25-26-9-13(16(21)22)18-27(23,24)14-7-3-5-10-4-1-2-6-11(10)14/h1-7,12-13,18H,8-9,17H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyTZVINMQWKYDVBL-STQMWFEESA-N
MW430.53 g/mol
LogP1.36
Rot. Bonds10

About (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid

(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid (PubChem CID 151966801) has the molecular formula C16H18N2O6S3 and a molecular weight of 430.53 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
PubChem CID151966801
Molecular FormulaC16H18N2O6S3
Molecular Weight430.53 g/mol
Exact Mass430.03
IUPAC Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C16H18N2O6S3/c17-12(15(19)20)8-25-26-9-13(16(21)22)18-27(23,24)14-7-3-5-10-4-1-2-6-11(10)14/h1-7,12-13,18H,8-9,17H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyTZVINMQWKYDVBL-STQMWFEESA-N
XLogP1.36
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
CID 22476015
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
CID 87637300
(2S)-2-amino-3-phenylpropanoic acid;naphthalene-1-sulfonamide
CID 122516263
N-[(2S)-1-hydroxypropan-2-yl]naphthalene-1-sulfonamide
CID 103802489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid (CID 151966801) is (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid is N[C@@H](CSSC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is TZVINMQWKYDVBL-STQMWFEESA-N. The full InChI is InChI=1S/C16H18N2O6S3/c17-12(15(19)20)8-25-26-9-13(16(21)22)18-27(23,24)14-7-3-5-10-4-1-2-6-11(10)14/h1-7,12-13,18H,8-9,17H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 430.53 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 151966801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).