3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene

C32H37N3O8 — CID 70085404

IUPAC3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
SMILESCC(=O)NC(CCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(C)=O.c1ccc2ccccc2c1
InChIInChI=1S/C22H29N3O8.C10H8/c1-13(21(31)25-18(11-20(29)30)19(28)12-33-15(3)27)23-22(32)17(24-14(2)26)10-9-16-7-5-4-6-8-16;1-2-6-10-8-4-3-7-9(10)5-1/h4-8,13,17-18H,9-12H2,1-3H3,(H,23,32)(H,24,26)(H,25,31)(H,29,30);1-8H
InChIKeySUMDDXCUVGZBDA-UHFFFAOYSA-N
MW591.66 g/mol
LogP2.56
Rot. Bonds13

About 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene

3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene (PubChem CID 70085404) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene.

Molecular Properties

Compound Name3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
PubChem CID70085404
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Name3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
SMILESCC(=O)NC(CCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(C)=O.c1ccc2ccccc2c1
InChIInChI=1S/C22H29N3O8.C10H8/c1-13(21(31)25-18(11-20(29)30)19(28)12-33-15(3)27)23-22(32)17(24-14(2)26)10-9-16-7-5-4-6-8-16;1-2-6-10-8-4-3-7-9(10)5-1/h4-8,13,17-18H,9-12H2,1-3H3,(H,23,32)(H,24,26)(H,25,31)(H,29,30);1-8H
InChIKeySUMDDXCUVGZBDA-UHFFFAOYSA-N
XLogP2.56
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
4-acetamido-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70084299
4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54385817
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
CID 70102318
3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
CID 54523917
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
2-acetamido-4-phenylbutanamide
CID 67451841
3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
CID 70087002
(2R)-2-acetamido-N-(2-phenylethoxy)propanamide
CID 87633799

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene?
The IUPAC name of 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene (CID 70085404) is 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene.
What is the SMILES notation for 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene?
The canonical SMILES for 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene is CC(=O)NC(CCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(C)=O.c1ccc2ccccc2c1.
What is the InChIKey of 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene?
The InChIKey is SUMDDXCUVGZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8.C10H8/c1-13(21(31)25-18(11-20(29)30)19(28)12-33-15(3)27)23-22(32)17(24-14(2)26)10-9-16-7-5-4-6-8-16;1-2-6-10-8-4-3-7-9(10)5-1/h4-8,13,17-18H,9-12H2,1-3H3,(H,23,32)(H,24,26)(H,25,31)(H,29,30);1-8H.
What are the key properties of 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene?
3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene has a molecular weight of 591.66 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene is sourced from PubChem (CID 70085404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).