N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide

C18H28N2O3 — CID 59878928

IUPACN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC
InChIInChI=1S/C18H28N2O3/c1-3-5-6-12-19-18(23)16(20-17(22)7-4-2)13-14-8-10-15(21)11-9-14/h8-11,16,21H,3-7,12-13H2,1-2H3,(H,19,23)(H,20,22)/t16-/m0/s1
InChIKeyUSMZNFIWZYAIDO-INIZCTEOSA-N
MW320.43 g/mol
LogP2.53
Rot. Bonds10

About N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide

N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide (PubChem CID 59878928) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
PubChem CID59878928
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC NameN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC
InChIInChI=1S/C18H28N2O3/c1-3-5-6-12-19-18(23)16(20-17(22)7-4-2)13-14-8-10-15(21)11-9-14/h8-11,16,21H,3-7,12-13H2,1-2H3,(H,19,23)(H,20,22)/t16-/m0/s1
InChIKeyUSMZNFIWZYAIDO-INIZCTEOSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 22951749
N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 155546334
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123562079
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)
CID 11400081
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide (CID 59878928) is N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide is CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC.
What is the InChIKey of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The InChIKey is USMZNFIWZYAIDO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-5-6-12-19-18(23)16(20-17(22)7-4-2)13-14-8-10-15(21)11-9-14/h8-11,16,21H,3-7,12-13H2,1-2H3,(H,19,23)(H,20,22)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide has a molecular weight of 320.43 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide is sourced from PubChem (CID 59878928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).