ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate

C14H19NO4 — CID 14420103

IUPACethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO4/c1-4-18-13(16)12(10(2)3)15-14(17)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyHJTYRYKMFMVRPT-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds5

About ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate

ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate (PubChem CID 14420103) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
PubChem CID14420103
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO4/c1-4-18-13(16)12(10(2)3)15-14(17)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyHJTYRYKMFMVRPT-LBPRGKRZSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate (CID 14420103) is ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate is CCOC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate?
The InChIKey is HJTYRYKMFMVRPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-18-13(16)12(10(2)3)15-14(17)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate?
ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate is sourced from PubChem (CID 14420103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).