(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid

C17H26N2O6 — CID 118662840

IUPAC(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid
SMILESCCOC(=O)N[C@@](C)(Cc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C17H26N2O6/c1-3-25-16(24)18-17(2,15(22)23)12-13-4-6-14(7-5-13)19(8-10-20)9-11-21/h4-7,20-21H,3,8-12H2,1-2H3,(H,18,24)(H,22,23)/t17-/m0/s1
InChIKeyQZPANEKGVSWECK-KRWDZBQOSA-N
MW354.40 g/mol
LogP0.61
Rot. Bonds10

About (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid

(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid (PubChem CID 118662840) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid
PubChem CID118662840
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid
SMILESCCOC(=O)N[C@@](C)(Cc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C17H26N2O6/c1-3-25-16(24)18-17(2,15(22)23)12-13-4-6-14(7-5-13)19(8-10-20)9-11-21/h4-7,20-21H,3,8-12H2,1-2H3,(H,18,24)(H,22,23)/t17-/m0/s1
InChIKeyQZPANEKGVSWECK-KRWDZBQOSA-N
XLogP0.61
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid (CID 118662840) is (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid is CCOC(=O)N[C@@](C)(Cc1ccc(N(CCO)CCO)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid?
The InChIKey is QZPANEKGVSWECK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-3-25-16(24)18-17(2,15(22)23)12-13-4-6-14(7-5-13)19(8-10-20)9-11-21/h4-7,20-21H,3,8-12H2,1-2H3,(H,18,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid?
(2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid has a molecular weight of 354.40 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(ethoxycarbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 118662840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).