2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C30H54N2O9S — CID 88623910

About 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 88623910) has the molecular formula C30H54N2O9S and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 88623910
• Molecular Formula: C30H54N2O9S
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.36
• IUPAC Name: 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• SMILES: CN(C)CC(=O)O.C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C26H45NO7S.C4H9NO2/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;1-5(2)3-4(6)7/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);3H2,1-2H3,(H,6,7)/t15-,16?,17-,18-,19?,20?,21?,22+,24?,25+,26-;/m1./s1
• InChIKey: OBSMLDJVQYHLLO-SMLITOBXSA-N
• XLogP: 2.00
• TPSA: 184.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 88623910) is 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is CN(C)CC(=O)O.C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The InChIKey is OBSMLDJVQYHLLO-SMLITOBXSA-N. The full InChI is InChI=1S/C26H45NO7S.C4H9NO2/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;1-5(2)3-4(6)7/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);3H2,1-2H3,(H,6,7)/t15-,16?,17-,18-,19?,20?,21?,22+,24?,25+,26-;/m1./s1.

What are the key properties of 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 618.83 g/mol, XLogP of 2.00, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)acetic acid;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).