(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid

C21H28N2O6S — CID 42100963

IUPAC(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
SMILESCC[C@H](NC[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H28N2O6S/c1-4-20(21(25)26)22-13-17(24)14-23(16-7-9-18(29-3)10-8-16)30(27,28)19-11-5-15(2)6-12-19/h5-12,17,20,22,24H,4,13-14H2,1-3H3,(H,25,26)/t17-,20-/m0/s1
InChIKeyMNKQDMAGFRLZDT-PXNSSMCTSA-N
MW436.53 g/mol
LogP2.01
Rot. Bonds11

About (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid

(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid (PubChem CID 42100963) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
PubChem CID42100963
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
SMILESCC[C@H](NC[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H28N2O6S/c1-4-20(21(25)26)22-13-17(24)14-23(16-7-9-18(29-3)10-8-16)30(27,28)19-11-5-15(2)6-12-19/h5-12,17,20,22,24H,4,13-14H2,1-3H3,(H,25,26)/t17-,20-/m0/s1
InChIKeyMNKQDMAGFRLZDT-PXNSSMCTSA-N
XLogP2.01
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid
CID 51696302
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 27370916
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 40796334
2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid
CID 71945516
N-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 1125455
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885576
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid (CID 42100963) is (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid is CC[C@H](NC[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid?
The InChIKey is MNKQDMAGFRLZDT-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-4-20(21(25)26)22-13-17(24)14-23(16-7-9-18(29-3)10-8-16)30(27,28)19-11-5-15(2)6-12-19/h5-12,17,20,22,24H,4,13-14H2,1-3H3,(H,25,26)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid?
(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid is sourced from PubChem (CID 42100963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).