bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate

C31H48N4O8S2 — CID 123495976

IUPACbis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
SMILESCC(C)(CNC(=O)C(N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C31H48N4O8S2/c1-30(2,20-34-28(36)26(32)18-24-12-7-5-8-13-24)22-42-44(38,39)16-11-17-45(40,41)43-23-31(3,4)21-35-29(37)27(33)19-25-14-9-6-10-15-25/h5-10,12-15,26-27H,11,16-23,32-33H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyKJPYKSAUHKRKIU-UHFFFAOYSA-N
MW668.88 g/mol
LogP1.49
Rot. Bonds20

About bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate

bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate (PubChem CID 123495976) has the molecular formula C31H48N4O8S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate.

Molecular Properties

Compound Namebis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
PubChem CID123495976
Molecular FormulaC31H48N4O8S2
Molecular Weight668.88 g/mol
Exact Mass668.29
IUPAC Namebis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
SMILESCC(C)(CNC(=O)C(N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C31H48N4O8S2/c1-30(2,20-34-28(36)26(32)18-24-12-7-5-8-13-24)22-42-44(38,39)16-11-17-45(40,41)43-23-31(3,4)21-35-29(37)27(33)19-25-14-9-6-10-15-25/h5-10,12-15,26-27H,11,16-23,32-33H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyKJPYKSAUHKRKIU-UHFFFAOYSA-N
XLogP1.49
TPSA196.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate with MolForge

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Related Compounds

bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylpropanamide;hydrochloride
CID 119296279
(2R)-2-amino-N-[2-(methanesulfonamido)-2-methylpropyl]-3-phenylpropanamide
CID 63865578
(2R)-2-amino-N-[2-(dimethylamino)-2-methylpropyl]-3-phenylpropanamide
CID 78985535
2-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-phenylpropanamide
CID 66174477
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide
CID 83306119
2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957521
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide;hydrochloride
CID 119279534
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
(2S)-2-amino-3-phenyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115519520
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256

Frequently Asked Questions

What is the IUPAC name of bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate?
The IUPAC name of bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate (CID 123495976) is bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate.
What is the SMILES notation for bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate?
The canonical SMILES for bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate is CC(C)(CNC(=O)C(N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CNC(=O)C(N)Cc1ccccc1.
What is the InChIKey of bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate?
The InChIKey is KJPYKSAUHKRKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O8S2/c1-30(2,20-34-28(36)26(32)18-24-12-7-5-8-13-24)22-42-44(38,39)16-11-17-45(40,41)43-23-31(3,4)21-35-29(37)27(33)19-25-14-9-6-10-15-25/h5-10,12-15,26-27H,11,16-23,32-33H2,1-4H3,(H,34,36)(H,35,37).
What are the key properties of bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate?
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate has a molecular weight of 668.88 g/mol, XLogP of 1.49, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate is sourced from PubChem (CID 123495976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).