ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate

C18H26N2O6 — CID 56992389

IUPACethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-5-24-15(21)14(11-19-16(22)26-18(2,3)4)20-17(23)25-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyJKRWDVQSAWDCMG-AWEZNQCLSA-N
MW366.41 g/mol
LogP2.37
Rot. Bonds7

About ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 56992389) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID56992389
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nameethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-5-24-15(21)14(11-19-16(22)26-18(2,3)4)20-17(23)25-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyJKRWDVQSAWDCMG-AWEZNQCLSA-N
XLogP2.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate (CID 56992389) is ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JKRWDVQSAWDCMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-5-24-15(21)14(11-19-16(22)26-18(2,3)4)20-17(23)25-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 366.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 56992389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).