2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid

C15H22N4O6 — CID 70253013

IUPAC2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)C(C(=O)O)n1cccnc1=O
InChIInChI=1S/C15H22N4O6/c1-10(20)18(9-7-17-14(24)25-15(2,3)4)11(12(21)22)19-8-5-6-16-13(19)23/h5-6,8,11H,7,9H2,1-4H3,(H,17,24)(H,21,22)
InChIKeyWCBTWNSRSJFLQL-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.20
Rot. Bonds6

About 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid

2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid (PubChem CID 70253013) has the molecular formula C15H22N4O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid
PubChem CID70253013
Molecular FormulaC15H22N4O6
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)C(C(=O)O)n1cccnc1=O
InChIInChI=1S/C15H22N4O6/c1-10(20)18(9-7-17-14(24)25-15(2,3)4)11(12(21)22)19-8-5-6-16-13(19)23/h5-6,8,11H,7,9H2,1-4H3,(H,17,24)(H,21,22)
InChIKeyWCBTWNSRSJFLQL-UHFFFAOYSA-N
XLogP0.20
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-Amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 10316997
2-[2-aminoethyl-[2-[(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid
CID 53837262
2-[[2-(6-Amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 60135464
3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid
CID 70000142
Sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 23675799
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 43354446
2-[[2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]acetic acid
CID 43465323
tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 81003836
tert-butyl (2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 81745930
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 103839941

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid (CID 70253013) is 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid is CC(=O)N(CCNC(=O)OC(C)(C)C)C(C(=O)O)n1cccnc1=O.
What is the InChIKey of 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid?
The InChIKey is WCBTWNSRSJFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O6/c1-10(20)18(9-7-17-14(24)25-15(2,3)4)11(12(21)22)19-8-5-6-16-13(19)23/h5-6,8,11H,7,9H2,1-4H3,(H,17,24)(H,21,22).
What are the key properties of 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid?
2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid has a molecular weight of 354.36 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(2-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 70253013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).