sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate

C22H27N2NaO7S — CID 87965924

IUPACsodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccccc1)C(O)(C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H28N2O7S.Na/c1-15(2)19(23)20(25)24-18(13-16-9-5-3-6-10-16)22(27,32(28,29)30)21(26)31-14-17-11-7-4-8-12-17;/h3-12,15,18-19,27H,13-14,23H2,1-2H3,(H,24,25)(H,28,29,30);/q;+1/p-1/t18?,19-,22?;/m0./s1
InChIKeyBTVHKBINPPRSKK-FBFXXDSESA-M
MW486.52 g/mol
LogP-2.32
Rot. Bonds10

About sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate

sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate (PubChem CID 87965924) has the molecular formula C22H27N2NaO7S and a molecular weight of 486.52 g/mol. Its IUPAC name is sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate
PubChem CID87965924
Molecular FormulaC22H27N2NaO7S
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Namesodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccccc1)C(O)(C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H28N2O7S.Na/c1-15(2)19(23)20(25)24-18(13-16-9-5-3-6-10-16)22(27,32(28,29)30)21(26)31-14-17-11-7-4-8-12-17;/h3-12,15,18-19,27H,13-14,23H2,1-2H3,(H,24,25)(H,28,29,30);/q;+1/p-1/t18?,19-,22?;/m0./s1
InChIKeyBTVHKBINPPRSKK-FBFXXDSESA-M
XLogP-2.32
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
CID 158394457
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate?
The IUPAC name of sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate (CID 87965924) is sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate.
What is the SMILES notation for sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate?
The canonical SMILES for sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate is CC(C)[C@H](N)C(=O)NC(Cc1ccccc1)C(O)(C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate?
The InChIKey is BTVHKBINPPRSKK-FBFXXDSESA-M. The full InChI is InChI=1S/C22H28N2O7S.Na/c1-15(2)19(23)20(25)24-18(13-16-9-5-3-6-10-16)22(27,32(28,29)30)21(26)31-14-17-11-7-4-8-12-17;/h3-12,15,18-19,27H,13-14,23H2,1-2H3,(H,24,25)(H,28,29,30);/q;+1/p-1/t18?,19-,22?;/m0./s1.
What are the key properties of sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate?
sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate has a molecular weight of 486.52 g/mol, XLogP of -2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate is sourced from PubChem (CID 87965924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).