ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate

C13H23N3O6 — CID 7020328

IUPACethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O6/c1-5-21-10(18)7-15-11(19)8(6-9(14)17)16-12(20)22-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,17)(H,15,19)(H,16,20)/t8-/m0/s1
InChIKeyBPUCEFIHQRKEGS-QMMMGPOBSA-N
MW317.34 g/mol
LogP-0.57
Rot. Bonds7

About ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate

ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate (PubChem CID 7020328) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate
PubChem CID7020328
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O6/c1-5-21-10(18)7-15-11(19)8(6-9(14)17)16-12(20)22-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,17)(H,15,19)(H,16,20)/t8-/m0/s1
InChIKeyBPUCEFIHQRKEGS-QMMMGPOBSA-N
XLogP-0.57
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate with MolForge

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Related Compounds

Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
3-tert-Butoxy-2-(2-tert-butoxycarbonylamino-3-carbamoyl-propionylamino)-propionic acid tert-butyl ester
CID 646951
(S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate
CID 15075054
Tert-butyl 3-amino-1-(aminocarbonyl)-3-oxopropylcarbamate
CID 4609597
BOC-Val-Ala-OMe
CID 5191446
(S)-Methyl 2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)propanoate
CID 6999427
Boc-Ala-Ala-OMe
CID 10671868
tert-Butoxycarbonyl-(S)-alanyl-(S)-alanin-ethylester
CID 10913206
N-alpha-t-Butyloxycarbonyl-N-beta-methyl-N-beta-methoxy-L-aspargine alpha-t-butyl ester
CID 10980490
Boc-Gly-Ala-OCH3
CID 11821341
Boc-Ala-Val-OMe
CID 13386188
N-boc-l-valyl-l-valine methyl ester
CID 13386190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate (CID 7020328) is ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate?
The InChIKey is BPUCEFIHQRKEGS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H23N3O6/c1-5-21-10(18)7-15-11(19)8(6-9(14)17)16-12(20)22-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,17)(H,15,19)(H,16,20)/t8-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate?
ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate has a molecular weight of 317.34 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 7020328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).