(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid

C18H20N2O5 — CID 139146103

IUPAC(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-11(17(22)20-12(2)18(23)24)19-16(21)10-25-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,11-12H,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyXQADOSIANFKSOT-RYUDHWBXSA-N
MW344.37 g/mol
LogP1.31
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 139146103) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID139146103
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-11(17(22)20-12(2)18(23)24)19-16(21)10-25-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,11-12H,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyXQADOSIANFKSOT-RYUDHWBXSA-N
XLogP1.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid (CID 139146103) is (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)COc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is XQADOSIANFKSOT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11(17(22)20-12(2)18(23)24)19-16(21)10-25-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,11-12H,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 139146103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).