3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid

C16H20N2O5 — CID 44592984

IUPAC3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O5/c19-14(20)8-9-17-15(21)12-6-7-13(12)18-16(22)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,21)(H,18,22)(H,19,20)/t12-,13+/m1/s1
InChIKeyAXAVOILJBUHGGU-OLZOCXBDSA-N
MW320.34 g/mol
LogP1.28
Rot. Bonds7

About 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid

3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid (PubChem CID 44592984) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid
PubChem CID44592984
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O5/c19-14(20)8-9-17-15(21)12-6-7-13(12)18-16(22)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,21)(H,18,22)(H,19,20)/t12-,13+/m1/s1
InChIKeyAXAVOILJBUHGGU-OLZOCXBDSA-N
XLogP1.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid (CID 44592984) is 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid?
The InChIKey is AXAVOILJBUHGGU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-14(20)8-9-17-15(21)12-6-7-13(12)18-16(22)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,21)(H,18,22)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid?
3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 44592984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).