(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid

C14H25NO5S — CID 139014460

IUPAC(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid
SMILESCO[C@@H](CNS(=O)(=O)CC12CCC(CC1)C2(C)C)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-13(2)10-4-6-14(13,7-5-10)9-21(18,19)15-8-11(20-3)12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17)/t10?,11-,14?/m0/s1
InChIKeyYZGFNXUTMQCSCO-CVZZAPKMSA-N
MW319.42 g/mol
LogP1.22
Rot. Bonds7

About (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid

(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid (PubChem CID 139014460) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid
PubChem CID139014460
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid
SMILESCO[C@@H](CNS(=O)(=O)CC12CCC(CC1)C2(C)C)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-13(2)10-4-6-14(13,7-5-10)9-21(18,19)15-8-11(20-3)12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17)/t10?,11-,14?/m0/s1
InChIKeyYZGFNXUTMQCSCO-CVZZAPKMSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid (CID 139014460) is (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid is CO[C@@H](CNS(=O)(=O)CC12CCC(CC1)C2(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid?
The InChIKey is YZGFNXUTMQCSCO-CVZZAPKMSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-13(2)10-4-6-14(13,7-5-10)9-21(18,19)15-8-11(20-3)12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17)/t10?,11-,14?/m0/s1.
What are the key properties of (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid?
(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid has a molecular weight of 319.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 139014460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).