[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid

C15H24N2O5 — CID 68611585

IUPAC[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCOCCO
InChIInChI=1S/C15H24N2O5/c18-7-9-22-8-6-16-11-14(19)13(17-15(20)21)10-12-4-2-1-3-5-12/h1-5,13-14,16-19H,6-11H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyROHQOYLWOOLDSZ-UONOGXRCSA-N
MW312.37 g/mol
LogP-0.18
Rot. Bonds11

About [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 68611585) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID68611585
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCOCCO
InChIInChI=1S/C15H24N2O5/c18-7-9-22-8-6-16-11-14(19)13(17-15(20)21)10-12-4-2-1-3-5-12/h1-5,13-14,16-19H,6-11H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyROHQOYLWOOLDSZ-UONOGXRCSA-N
XLogP-0.18
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66606024
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
[(2S,3R)-3-hydroxy-1-phenyl-4-(1,3-thiazol-5-ylmethylamino)butan-2-yl]carbamic acid
CID 70146045
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid (CID 68611585) is [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCOCCO.
What is the InChIKey of [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is ROHQOYLWOOLDSZ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24N2O5/c18-7-9-22-8-6-16-11-14(19)13(17-15(20)21)10-12-4-2-1-3-5-12/h1-5,13-14,16-19H,6-11H2,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 312.37 g/mol, XLogP of -0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68611585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).