(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H19N5O4 — CID 11809402

IUPAC(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1ccc2cnc(N)nc21)C(=O)O
InChIInChI=1S/C14H19N5O4/c1-14(2,3)23-13(22)17-9(11(20)21)7-19-5-4-8-6-16-12(15)18-10(8)19/h4-6,9H,7H2,1-3H3,(H,17,22)(H,20,21)(H2,15,16,18)/t9-/m0/s1
InChIKeyYTWBADGXMFXLLH-VIFPVBQESA-N
MW321.34 g/mol
LogP0.99
Rot. Bonds4

About (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11809402) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11809402
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1ccc2cnc(N)nc21)C(=O)O
InChIInChI=1S/C14H19N5O4/c1-14(2,3)23-13(22)17-9(11(20)21)7-19-5-4-8-6-16-12(15)18-10(8)19/h4-6,9H,7H2,1-3H3,(H,17,22)(H,20,21)(H2,15,16,18)/t9-/m0/s1
InChIKeyYTWBADGXMFXLLH-VIFPVBQESA-N
XLogP0.99
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11809402) is (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cn1ccc2cnc(N)nc21)C(=O)O.
What is the InChIKey of (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YTWBADGXMFXLLH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N5O4/c1-14(2,3)23-13(22)17-9(11(20)21)7-19-5-4-8-6-16-12(15)18-10(8)19/h4-6,9H,7H2,1-3H3,(H,17,22)(H,20,21)(H2,15,16,18)/t9-/m0/s1.
What are the key properties of (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 321.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11809402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).