[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate

C18H28N2O5 — CID 70251915

IUPAC[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OC(=O)CCC(C)N)c1
InChIInChI=1S/C18H28N2O5/c1-3-4-9-24-18(23)14(20)10-13-6-7-15(21)16(11-13)25-17(22)8-5-12(2)19/h6-7,11-12,14,21H,3-5,8-10,19-20H2,1-2H3/t12?,14-/m0/s1
InChIKeyLXWIWXKTLGSNPN-PYMCNQPYSA-N
MW352.43 g/mol
LogP1.64
Rot. Bonds10

About [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate

[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate (PubChem CID 70251915) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate.

Molecular Properties

Compound Name[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
PubChem CID70251915
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OC(=O)CCC(C)N)c1
InChIInChI=1S/C18H28N2O5/c1-3-4-9-24-18(23)14(20)10-13-6-7-15(21)16(11-13)25-17(22)8-5-12(2)19/h6-7,11-12,14,21H,3-5,8-10,19-20H2,1-2H3/t12?,14-/m0/s1
InChIKeyLXWIWXKTLGSNPN-PYMCNQPYSA-N
XLogP1.64
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate?
The IUPAC name of [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate (CID 70251915) is [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate.
What is the SMILES notation for [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate?
The canonical SMILES for [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate is CCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OC(=O)CCC(C)N)c1.
What is the InChIKey of [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate?
The InChIKey is LXWIWXKTLGSNPN-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-3-4-9-24-18(23)14(20)10-13-6-7-15(21)16(11-13)25-17(22)8-5-12(2)19/h6-7,11-12,14,21H,3-5,8-10,19-20H2,1-2H3/t12?,14-/m0/s1.
What are the key properties of [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate?
[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate has a molecular weight of 352.43 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate is sourced from PubChem (CID 70251915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).