tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H42N2O6 — CID 140770792

IUPACtert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(CN(CCO)CCO)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O6/c1-18-8-9-19(17-27(10-12-28)11-13-29)14-20(18)15-21(16-22(30)32-24(2,3)4)26-23(31)33-25(5,6)7/h8-9,14,21,28-29H,10-13,15-17H2,1-7H3,(H,26,31)/t21-/m0/s1
InChIKeyJMUSGMUCVLXOIV-NRFANRHFSA-N
MW466.62 g/mol
LogP2.95
Rot. Bonds11

About tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140770792) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140770792
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Nametert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(CN(CCO)CCO)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O6/c1-18-8-9-19(17-27(10-12-28)11-13-29)14-20(18)15-21(16-22(30)32-24(2,3)4)26-23(31)33-25(5,6)7/h8-9,14,21,28-29H,10-13,15-17H2,1-7H3,(H,26,31)/t21-/m0/s1
InChIKeyJMUSGMUCVLXOIV-NRFANRHFSA-N
XLogP2.95
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175092877
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511086
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175097002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140770792) is tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccc(CN(CCO)CCO)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JMUSGMUCVLXOIV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-18-8-9-19(17-27(10-12-28)11-13-29)14-20(18)15-21(16-22(30)32-24(2,3)4)26-23(31)33-25(5,6)7/h8-9,14,21,28-29H,10-13,15-17H2,1-7H3,(H,26,31)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 466.62 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140770792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).