sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate

C20H31N2NaO7S — CID 158829643

IUPACsodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate
SMILESCC(C)C[C@H](N)C(=O)C(O)(C(N)(CC(C)C)C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H32N2O7S.Na/c1-13(2)10-16(21)17(23)20(25,30(26,27)28)19(22,11-14(3)4)18(24)29-12-15-8-6-5-7-9-15;/h5-9,13-14,16,25H,10-12,21-22H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,19?,20?;/m0./s1
InChIKeyIWWPNRLMIHVKPT-RTWVUSEWSA-M
MW466.53 g/mol
LogP-2.35
Rot. Bonds11

About sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate

sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate (PubChem CID 158829643) has the molecular formula C20H31N2NaO7S and a molecular weight of 466.53 g/mol. Its IUPAC name is sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate.

Molecular Properties

Compound Namesodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate
PubChem CID158829643
Molecular FormulaC20H31N2NaO7S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Namesodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate
SMILESCC(C)C[C@H](N)C(=O)C(O)(C(N)(CC(C)C)C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H32N2O7S.Na/c1-13(2)10-16(21)17(23)20(25,30(26,27)28)19(22,11-14(3)4)18(24)29-12-15-8-6-5-7-9-15;/h5-9,13-14,16,25H,10-12,21-22H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,19?,20?;/m0./s1
InChIKeyIWWPNRLMIHVKPT-RTWVUSEWSA-M
XLogP-2.35
TPSA172.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate with MolForge

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Related Compounds

3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid
CID 159568428
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 70145382
sodium 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-1-oxo-4-phenyl-1-phenylmethoxybutane-2-sulfonate
CID 87965924
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582

Frequently Asked Questions

What is the IUPAC name of sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate?
The IUPAC name of sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate (CID 158829643) is sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate.
What is the SMILES notation for sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate?
The canonical SMILES for sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate is CC(C)C[C@H](N)C(=O)C(O)(C(N)(CC(C)C)C(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate?
The InChIKey is IWWPNRLMIHVKPT-RTWVUSEWSA-M. The full InChI is InChI=1S/C20H32N2O7S.Na/c1-13(2)10-16(21)17(23)20(25,30(26,27)28)19(22,11-14(3)4)18(24)29-12-15-8-6-5-7-9-15;/h5-9,13-14,16,25H,10-12,21-22H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,19?,20?;/m0./s1.
What are the key properties of sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate?
sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate has a molecular weight of 466.53 g/mol, XLogP of -2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate is sourced from PubChem (CID 158829643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).