cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate

C18H24N2O3 — CID 126571640

IUPACcyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
SMILESNCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C18H24N2O3/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1,3-5,7-10,16-17,20-21H,2,6,11-13,19H2/t16-,17?/m0/s1
InChIKeyHDMSVAKXHVJIFP-BHWOMJMDSA-N
MW316.40 g/mol
LogP1.28
Rot. Bonds8

About cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate (PubChem CID 126571640) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
PubChem CID126571640
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
SMILESNCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C18H24N2O3/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1,3-5,7-10,16-17,20-21H,2,6,11-13,19H2/t16-,17?/m0/s1
InChIKeyHDMSVAKXHVJIFP-BHWOMJMDSA-N
XLogP1.28
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
CID 126571648
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide
CID 144763142
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate (CID 126571640) is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate is NCC(O)N[C@@H](Cc1ccccc1)C(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate?
The InChIKey is HDMSVAKXHVJIFP-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H24N2O3/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1,3-5,7-10,16-17,20-21H,2,6,11-13,19H2/t16-,17?/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate?
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate has a molecular weight of 316.40 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 126571640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).