cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate

C22H32N2O5 — CID 126571648

IUPACcyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(O)NCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C22H32N2O5/c1-16(2)29-22(27)23-14-20(25)24-19(13-17-9-5-3-6-10-17)21(26)28-15-18-11-7-4-8-12-18/h3,5-7,9-12,16,19-20,22-25,27H,4,8,13-15H2,1-2H3/t19-,20?,22?/m0/s1
InChIKeyHUWIRSCBJDEREO-YMISUZCDSA-N
MW404.51 g/mol
LogP1.62
Rot. Bonds12

About cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate (PubChem CID 126571648) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
PubChem CID126571648
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(O)NCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C22H32N2O5/c1-16(2)29-22(27)23-14-20(25)24-19(13-17-9-5-3-6-10-17)21(26)28-15-18-11-7-4-8-12-18/h3,5-7,9-12,16,19-20,22-25,27H,4,8,13-15H2,1-2H3/t19-,20?,22?/m0/s1
InChIKeyHUWIRSCBJDEREO-YMISUZCDSA-N
XLogP1.62
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
CID 126571640
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide
CID 144763142
cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
CID 144763143
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate (CID 126571648) is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate is CC(C)OC(O)NCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate?
The InChIKey is HUWIRSCBJDEREO-YMISUZCDSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-16(2)29-22(27)23-14-20(25)24-19(13-17-9-5-3-6-10-17)21(26)28-15-18-11-7-4-8-12-18/h3,5-7,9-12,16,19-20,22-25,27H,4,8,13-15H2,1-2H3/t19-,20?,22?/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate?
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate has a molecular weight of 404.51 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 126571648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).