(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C23H27N3O6 — CID 45379837

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C23H27N3O6/c1-13(2)20(23(32)24-14(3)21(30)25-18(12-27)11-19(28)29)26-22(31)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14,18,20H,11H2,1-3H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)/t14-,18-,20-/m0/s1
InChIKeyQSDGPAGGGCSJBM-DCPHZVHLSA-N
MW441.48 g/mol
LogP1.26
Rot. Bonds10

About (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 45379837) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID45379837
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C23H27N3O6/c1-13(2)20(23(32)24-14(3)21(30)25-18(12-27)11-19(28)29)26-22(31)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14,18,20H,11H2,1-3H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)/t14-,18-,20-/m0/s1
InChIKeyQSDGPAGGGCSJBM-DCPHZVHLSA-N
XLogP1.26
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 45379837) is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QSDGPAGGGCSJBM-DCPHZVHLSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-13(2)20(23(32)24-14(3)21(30)25-18(12-27)11-19(28)29)26-22(31)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14,18,20H,11H2,1-3H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)/t14-,18-,20-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 441.48 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 45379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).