diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate

C16H21NO6 — CID 10871014

IUPACdiethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-3-21-14(18)10-13(15(19)22-4-2)17-16(20)23-11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyNXVABRCTKKSASF-ZDUSSCGKSA-N
MW323.34 g/mol
LogP1.80
Rot. Bonds8

About diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 10871014) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
PubChem CID10871014
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Namediethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-3-21-14(18)10-13(15(19)22-4-2)17-16(20)23-11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyNXVABRCTKKSASF-ZDUSSCGKSA-N
XLogP1.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate (CID 10871014) is diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate is CCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is NXVABRCTKKSASF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-21-14(18)10-13(15(19)22-4-2)17-16(20)23-11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 323.34 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 10871014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).