(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid

C24H28N2O6 — CID 139786800

IUPAC(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)C[C@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C24H28N2O6/c1-14(2)22(20(28)10-15(3)23(31)25-19(13-27)12-21(29)30)26-24(32)18-9-8-16-6-4-5-7-17(16)11-18/h4-9,11,13-15,19,22H,10,12H2,1-3H3,(H,25,31)(H,26,32)(H,29,30)/t15-,19-,22-/m0/s1
InChIKeyHIXUDGYLBZFUKJ-OHEPNIRZSA-N
MW440.50 g/mol
LogP2.35
Rot. Bonds11

About (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid (PubChem CID 139786800) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
PubChem CID139786800
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)C[C@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C24H28N2O6/c1-14(2)22(20(28)10-15(3)23(31)25-19(13-27)12-21(29)30)26-24(32)18-9-8-16-6-4-5-7-17(16)11-18/h4-9,11,13-15,19,22H,10,12H2,1-3H3,(H,25,31)(H,26,32)(H,29,30)/t15-,19-,22-/m0/s1
InChIKeyHIXUDGYLBZFUKJ-OHEPNIRZSA-N
XLogP2.35
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59044000
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
3-methyl-2-[3-(naphthalene-2-carbonylamino)propanoylamino]butanoic acid
CID 119169798
N-(1-bromo-4,4-dimethylpentan-3-yl)naphthalene-2-carboxamide
CID 106356124

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid (CID 139786800) is (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)C[C@H](C)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HIXUDGYLBZFUKJ-OHEPNIRZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14(2)22(20(28)10-15(3)23(31)25-19(13-27)12-21(29)30)26-24(32)18-9-8-16-6-4-5-7-17(16)11-18/h4-9,11,13-15,19,22H,10,12H2,1-3H3,(H,25,31)(H,26,32)(H,29,30)/t15-,19-,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139786800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).