2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate

C21H38N2O8 — CID 123809428

IUPAC2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(=O)[C@H](C)NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H38N2O8/c1-7-8-15(25)31-12-11-22-19(28)13(2)23-20(29)18(30-6)17(27)16(26)14(24)9-10-21(3,4)5/h9-10,13-14,16-18,24,26-27H,7-8,11-12H2,1-6H3,(H,22,28)(H,23,29)/t13-,14+,16-,17+,18+/m0/s1
InChIKeyJHUVHNNNFOMNOU-KVDVXYDOSA-N
MW446.54 g/mol
LogP-0.35
Rot. Bonds13

About 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate

2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate (PubChem CID 123809428) has the molecular formula C21H38N2O8 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate
PubChem CID123809428
Molecular FormulaC21H38N2O8
Molecular Weight446.54 g/mol
Exact Mass446.26
IUPAC Name2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(=O)[C@H](C)NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H38N2O8/c1-7-8-15(25)31-12-11-22-19(28)13(2)23-20(29)18(30-6)17(27)16(26)14(24)9-10-21(3,4)5/h9-10,13-14,16-18,24,26-27H,7-8,11-12H2,1-6H3,(H,22,28)(H,23,29)/t13-,14+,16-,17+,18+/m0/s1
InChIKeyJHUVHNNNFOMNOU-KVDVXYDOSA-N
XLogP-0.35
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate
CID 123136420
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide
CID 123724561
2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl 10-azidodecanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl butanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl 2-ethylhexanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl hexanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl hex-5-ynoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl 2-methylpropanoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl pent-4-ynoate;2-[[(E,2R,5R,6R,7S,8R)-6,7,8-trihydroxy-5-methoxy-2,11,11-trimethyl-4-oxododec-9-enoyl]amino]ethyl tetradecanoate
CID 162245918
2-(ethylcarbamoylamino)ethyl butanoate
CID 56805139
tert-butyl N-[(2R)-1-oxo-1-[2-(2-propoxyethoxy)ethylamino]propan-2-yl]carbamate
CID 59067465
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide
CID 59716387
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
methane;propyl butanoate
CID 157187060
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
CID 58765109
2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate
CID 157113031
methyl N-[1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 115575411
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate?
The IUPAC name of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate (CID 123809428) is 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate.
What is the SMILES notation for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate?
The canonical SMILES for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate is CCCC(=O)OCCNC(=O)[C@H](C)NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate?
The InChIKey is JHUVHNNNFOMNOU-KVDVXYDOSA-N. The full InChI is InChI=1S/C21H38N2O8/c1-7-8-15(25)31-12-11-22-19(28)13(2)23-20(29)18(30-6)17(27)16(26)14(24)9-10-21(3,4)5/h9-10,13-14,16-18,24,26-27H,7-8,11-12H2,1-6H3,(H,22,28)(H,23,29)/t13-,14+,16-,17+,18+/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate?
2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate has a molecular weight of 446.54 g/mol, XLogP of -0.35, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate is sourced from PubChem (CID 123809428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).