methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate

C16H24N2O4 — CID 661939

IUPACmethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate
SMILESCCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H24N2O4/c1-3-22-11-7-10-17-16(20)18-14(15(19)21-2)12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyWZCBIKVKSJSVTE-AWEZNQCLSA-N
MW308.38 g/mol
LogP1.50
Rot. Bonds9

About methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate

methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate (PubChem CID 661939) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate
PubChem CID661939
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate
SMILESCCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H24N2O4/c1-3-22-11-7-10-17-16(20)18-14(15(19)21-2)12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyWZCBIKVKSJSVTE-AWEZNQCLSA-N
XLogP1.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Imidapril
CID 5464343
Imidapril Hydrochloride
CID 5485193
N-Carbamoylphenylalanine
CID 446054
Aspartame zwitterion
CID 6992066
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
Leu-Phe zwitterion
CID 6992309
peptide 30 [PMID: 27019010]
CID 11750118
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine
CID 446056
N-(azepan-1-ylcarbonyl)-L-phenylalanine
CID 941740
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
cyclo[L-alanyl-D-alloisoleucyl-(3S,4S)-3-hydroxy-4-methyloctanoyl-L-phenylalanyl]
CID 9848317
Beauveriolide I
CID 9913349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate (CID 661939) is methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate is CCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate?
The InChIKey is WZCBIKVKSJSVTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-22-11-7-10-17-16(20)18-14(15(19)21-2)12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate?
methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate has a molecular weight of 308.38 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 661939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).