5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine

C24H26N2O5 — CID 161392027

IUPAC5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine
SMILESNc1ccc2ccccc2c1.O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5.C10H9N/c16-12(7-4-8-13(17)18)15-11(14(19)20)9-10-5-2-1-3-6-10;11-10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)(H,17,18)(H,19,20);1-7H,11H2/t11-;/m0./s1
InChIKeyVTCNFRGJLVYNSU-MERQFXBCSA-N
MW422.48 g/mol
LogP3.48
Rot. Bonds8

About 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine

5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine (PubChem CID 161392027) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine
PubChem CID161392027
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine
SMILESNc1ccc2ccccc2c1.O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5.C10H9N/c16-12(7-4-8-13(17)18)15-11(14(19)20)9-10-5-2-1-3-6-10;11-10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)(H,17,18)(H,19,20);1-7H,11H2/t11-;/m0./s1
InChIKeyVTCNFRGJLVYNSU-MERQFXBCSA-N
XLogP3.48
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine?
The IUPAC name of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine (CID 161392027) is 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine.
What is the SMILES notation for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine?
The canonical SMILES for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine is Nc1ccc2ccccc2c1.O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine?
The InChIKey is VTCNFRGJLVYNSU-MERQFXBCSA-N. The full InChI is InChI=1S/C14H17NO5.C10H9N/c16-12(7-4-8-13(17)18)15-11(14(19)20)9-10-5-2-1-3-6-10;11-10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)(H,17,18)(H,19,20);1-7H,11H2/t11-;/m0./s1.
What are the key properties of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine?
5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine has a molecular weight of 422.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine is sourced from PubChem (CID 161392027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).