azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate

C39H47IN4O8 — CID 158182567

IUPACazane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.N.O.[2H]CI
InChIInChI=1S/C19H20N2O3.C19H19NO4.CH3I.H3N.H2O/c1-2-17(18(20)22)21-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2;;/h3-10,16-17H,2,11H2,1H3,(H2,20,22)(H,21,23);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1H3;1H3;1H2/t2*17-;;;/m00.../s1/i;;1D;;
InChIKeyWEMNWGHHLWFJJN-PHOWINSESA-N
MW827.74 g/mol
LogP6.57
Rot. Bonds10

About azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate

azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate (PubChem CID 158182567) has the molecular formula C39H47IN4O8 and a molecular weight of 827.74 g/mol. Its IUPAC name is azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate.

Molecular Properties

Compound Nameazane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate
PubChem CID158182567
Molecular FormulaC39H47IN4O8
Molecular Weight827.74 g/mol
Exact Mass827.25
IUPAC Nameazane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.N.O.[2H]CI
InChIInChI=1S/C19H20N2O3.C19H19NO4.CH3I.H3N.H2O/c1-2-17(18(20)22)21-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2;;/h3-10,16-17H,2,11H2,1H3,(H2,20,22)(H,21,23);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1H3;1H3;1H2/t2*17-;;;/m00.../s1/i;;1D;;
InChIKeyWEMNWGHHLWFJJN-PHOWINSESA-N
XLogP6.57
TPSA223.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.74
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127

Frequently Asked Questions

What is the IUPAC name of azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate?
The IUPAC name of azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate (CID 158182567) is azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate.
What is the SMILES notation for azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate?
The canonical SMILES for azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate is CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.N.O.[2H]CI.
What is the InChIKey of azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate?
The InChIKey is WEMNWGHHLWFJJN-PHOWINSESA-N. The full InChI is InChI=1S/C19H20N2O3.C19H19NO4.CH3I.H3N.H2O/c1-2-17(18(20)22)21-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2;;/h3-10,16-17H,2,11H2,1H3,(H2,20,22)(H,21,23);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1H3;1H3;1H2/t2*17-;;;/m00.../s1/i;;1D;;.
What are the key properties of azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate?
azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate has a molecular weight of 827.74 g/mol, XLogP of 6.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate is sourced from PubChem (CID 158182567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).