(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide

C24H37N3O7S — CID 88685860

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C20H28O5S.C4H9N3O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-2(4(7)9)1-3(6)8/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2H,1,5H2,(H2,6,8)(H2,7,9)/t17-,19-,20-;2-/m10/s1
InChIKeyZKZFFJACHLBXDY-NVLBKULYSA-N
MW511.64 g/mol
LogP1.45
Rot. Bonds7

About (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide (PubChem CID 88685860) has the molecular formula C24H37N3O7S and a molecular weight of 511.64 g/mol. Its IUPAC name is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide.

Molecular Properties

Compound Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide
PubChem CID88685860
Molecular FormulaC24H37N3O7S
Molecular Weight511.64 g/mol
Exact Mass511.24
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C20H28O5S.C4H9N3O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-2(4(7)9)1-3(6)8/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2H,1,5H2,(H2,6,8)(H2,7,9)/t17-,19-,20-;2-/m10/s1
InChIKeyZKZFFJACHLBXDY-NVLBKULYSA-N
XLogP1.45
TPSA203.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide?
The IUPAC name of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide (CID 88685860) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide.
What is the SMILES notation for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide?
The canonical SMILES for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC(=O)C[C@H](N)C(N)=O.
What is the InChIKey of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide?
The InChIKey is ZKZFFJACHLBXDY-NVLBKULYSA-N. The full InChI is InChI=1S/C20H28O5S.C4H9N3O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-2(4(7)9)1-3(6)8/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2H,1,5H2,(H2,6,8)(H2,7,9)/t17-,19-,20-;2-/m10/s1.
What are the key properties of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide has a molecular weight of 511.64 g/mol, XLogP of 1.45, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-aminobutanediamide is sourced from PubChem (CID 88685860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).