tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate

C24H32N2O5 — CID 54342071

IUPACtert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(N(CCO)CCO)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O5/c1-17(23(30)31-24(2,3)4)25-22(29)20-7-5-18(6-8-20)19-9-11-21(12-10-19)26(13-15-27)14-16-28/h5-12,17,27-28H,13-16H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyTZRFRVCPHSNGCP-KRWDZBQOSA-N
MW428.53 g/mol
LogP2.60
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate

tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate (PubChem CID 54342071) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
PubChem CID54342071
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(N(CCO)CCO)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O5/c1-17(23(30)31-24(2,3)4)25-22(29)20-7-5-18(6-8-20)19-9-11-21(12-10-19)26(13-15-27)14-16-28/h5-12,17,27-28H,13-16H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyTZRFRVCPHSNGCP-KRWDZBQOSA-N
XLogP2.60
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
CID 140983946
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
tert-butyl (2R)-2-[[3-(dimethylamino)benzoyl]amino]propanoate
CID 81028212
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
tert-butyl 2-(pyridazine-4-carbonylamino)propanoate
CID 154674168
tert-butyl (2R)-2-[(4-bromo-3-fluorobenzoyl)amino]propanoate
CID 81003599
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate (CID 54342071) is tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate is C[C@H](NC(=O)c1ccc(-c2ccc(N(CCO)CCO)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate?
The InChIKey is TZRFRVCPHSNGCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-17(23(30)31-24(2,3)4)25-22(29)20-7-5-18(6-8-20)19-9-11-21(12-10-19)26(13-15-27)14-16-28/h5-12,17,27-28H,13-16H2,1-4H3,(H,25,29)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate?
tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate has a molecular weight of 428.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 54342071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).