(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide

C19H30N2O4 — CID 86779814

IUPAC(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
SMILESCc1ccccc1OCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCO
InChIInChI=1S/C19H30N2O4/c1-14(2)13-16(19(24)20-10-11-22)21-18(23)9-6-12-25-17-8-5-4-7-15(17)3/h4-5,7-8,14,16,22H,6,9-13H2,1-3H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyVYZPFMDNNIJCJT-INIZCTEOSA-N
MW350.46 g/mol
LogP1.79
Rot. Bonds11

About (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide

(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide (PubChem CID 86779814) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
PubChem CID86779814
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
SMILESCc1ccccc1OCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCO
InChIInChI=1S/C19H30N2O4/c1-14(2)13-16(19(24)20-10-11-22)21-18(23)9-6-12-25-17-8-5-4-7-15(17)3/h4-5,7-8,14,16,22H,6,9-13H2,1-3H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyVYZPFMDNNIJCJT-INIZCTEOSA-N
XLogP1.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
ethyl 2-[4-(2-methylphenoxy)butanoylamino]propanoate
CID 61343880
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-methylphenoxy)propanamide
CID 79027770
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(4-phenoxybutanoylamino)pentanamide
CID 110351255
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-(2-methylphenoxy)butanamide
CID 99780561

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide (CID 86779814) is (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide is Cc1ccccc1OCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCO.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide?
The InChIKey is VYZPFMDNNIJCJT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-14(2)13-16(19(24)20-10-11-22)21-18(23)9-6-12-25-17-8-5-4-7-15(17)3/h4-5,7-8,14,16,22H,6,9-13H2,1-3H3,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide?
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide has a molecular weight of 350.46 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide is sourced from PubChem (CID 86779814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).