ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate

C19H29NO3 — CID 10829459

IUPACethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
SMILESCCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29NO3/c1-4-10-16(11-5-2)18(21)20-17(19(22)23-6-3)14-15-12-8-7-9-13-15/h7-9,12-13,16-17H,4-6,10-11,14H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyDPJRGHWKVLZTKL-KRWDZBQOSA-N
MW319.45 g/mol
LogP3.49
Rot. Bonds10

About ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate

ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate (PubChem CID 10829459) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
PubChem CID10829459
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
SMILESCCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29NO3/c1-4-10-16(11-5-2)18(21)20-17(19(22)23-6-3)14-15-12-8-7-9-13-15/h7-9,12-13,16-17H,4-6,10-11,14H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyDPJRGHWKVLZTKL-KRWDZBQOSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]-2-propylpentanamide
CID 177380565
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate (CID 10829459) is ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate is CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate?
The InChIKey is DPJRGHWKVLZTKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-10-16(11-5-2)18(21)20-17(19(22)23-6-3)14-15-12-8-7-9-13-15/h7-9,12-13,16-17H,4-6,10-11,14H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate?
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate has a molecular weight of 319.45 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate is sourced from PubChem (CID 10829459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).