2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H24N4O4 — CID 95281054

IUPAC2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCNc1ncccn1
InChIInChI=1S/C15H24N4O4/c1-5-11(19-14(21)23-15(2,3)4)12(20)22-10-9-18-13-16-7-6-8-17-13/h6-8,11H,5,9-10H2,1-4H3,(H,19,21)(H,16,17,18)/t11-/m0/s1
InChIKeyKUFGAUHLQMAYIC-NSHDSACASA-N
MW324.38 g/mol
LogP1.74
Rot. Bonds7

About 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 95281054) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID95281054
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCNc1ncccn1
InChIInChI=1S/C15H24N4O4/c1-5-11(19-14(21)23-15(2,3)4)12(20)22-10-9-18-13-16-7-6-8-17-13/h6-8,11H,5,9-10H2,1-4H3,(H,19,21)(H,16,17,18)/t11-/m0/s1
InChIKeyKUFGAUHLQMAYIC-NSHDSACASA-N
XLogP1.74
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamate
CID 165471034
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
CID 162513184
CID 162513184
tert-butyl N-[1-amino-3-(2-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 170631937
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 95281054) is 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCNc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KUFGAUHLQMAYIC-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N4O4/c1-5-11(19-14(21)23-15(2,3)4)12(20)22-10-9-18-13-16-7-6-8-17-13/h6-8,11H,5,9-10H2,1-4H3,(H,19,21)(H,16,17,18)/t11-/m0/s1.
What are the key properties of 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 324.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 95281054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).