(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H29N2O6P — CID 72697596

IUPAC(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCC(N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)P(=O)(O)O
InChIInChI=1S/C16H29N2O6P/c1-3-6-14(25(22,23)24)17-10(2)15(19)18-12-8-5-4-7-11(12)9-13(18)16(20)21/h10-14,17H,3-9H2,1-2H3,(H,20,21)(H2,22,23,24)/t10-,11-,12-,13-,14?/m0/s1
InChIKeyRKNMYGVSICBNLT-KSFNBINOSA-N
MW376.39 g/mol
LogP1.51
Rot. Bonds7

About (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 72697596) has the molecular formula C16H29N2O6P and a molecular weight of 376.39 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID72697596
Molecular FormulaC16H29N2O6P
Molecular Weight376.39 g/mol
Exact Mass376.18
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCC(N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)P(=O)(O)O
InChIInChI=1S/C16H29N2O6P/c1-3-6-14(25(22,23)24)17-10(2)15(19)18-12-8-5-4-7-11(12)9-13(18)16(20)21/h10-14,17H,3-9H2,1-2H3,(H,20,21)(H2,22,23,24)/t10-,11-,12-,13-,14?/m0/s1
InChIKeyRKNMYGVSICBNLT-KSFNBINOSA-N
XLogP1.51
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 72697596) is (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCC(N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)P(=O)(O)O.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RKNMYGVSICBNLT-KSFNBINOSA-N. The full InChI is InChI=1S/C16H29N2O6P/c1-3-6-14(25(22,23)24)17-10(2)15(19)18-12-8-5-4-7-11(12)9-13(18)16(20)21/h10-14,17H,3-9H2,1-2H3,(H,20,21)(H2,22,23,24)/t10-,11-,12-,13-,14?/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-(1-phosphonobutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 72697596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).