(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid

C15H27NO5S — CID 91379544

IUPAC(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)CC1CC1)C(=O)O
InChIInChI=1S/C15H27NO5S/c1-3-5-12(6-4-2)22(20,21)10-13(15(18)19)16-14(17)9-11-7-8-11/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyCNASLNSIVDYHFC-ZDUSSCGKSA-N
MW333.45 g/mol
LogP1.74
Rot. Bonds11

About (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid

(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid (PubChem CID 91379544) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
PubChem CID91379544
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)CC1CC1)C(=O)O
InChIInChI=1S/C15H27NO5S/c1-3-5-12(6-4-2)22(20,21)10-13(15(18)19)16-14(17)9-11-7-8-11/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyCNASLNSIVDYHFC-ZDUSSCGKSA-N
XLogP1.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The IUPAC name of (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid (CID 91379544) is (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)CC1CC1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The InChIKey is CNASLNSIVDYHFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-3-5-12(6-4-2)22(20,21)10-13(15(18)19)16-14(17)9-11-7-8-11/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
(2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid has a molecular weight of 333.45 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyclopropylacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid is sourced from PubChem (CID 91379544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).