(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C20H24N2O5S — CID 57398991

IUPAC(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-13(2)19(20(24)25)22-28(26,27)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)/t19-/m1/s1
InChIKeyWFKAOUORBBLUOE-LJQANCHMSA-N
MW404.49 g/mol
LogP2.38
Rot. Bonds8

About (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 57398991) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID57398991
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-13(2)19(20(24)25)22-28(26,27)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)/t19-/m1/s1
InChIKeyWFKAOUORBBLUOE-LJQANCHMSA-N
XLogP2.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 508609
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
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(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
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(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(phenethylcarbamoylamino)hexanoic acid
CID 513717
(2S)-6-[[benzyl(isopropyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
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N-[2-(Benzoylamino)ethyl]-N-(Biphenyl-4-Ylsulfonyl)-D-Valine
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 57398991) is (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is WFKAOUORBBLUOE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13(2)19(20(24)25)22-28(26,27)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 404.49 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57398991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).