(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid

C24H23N3O6 — CID 58994736

IUPAC(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
SMILESCc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H23N3O6/c1-14-6-2-5-9-18(14)26-24(33)27-20-13-16-8-4-3-7-15(16)12-17(20)22(30)25-19(23(31)32)10-11-21(28)29/h2-9,12-13,19H,10-11H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H2,26,27,33)/t19-/m0/s1
InChIKeyQWVFFHQWYYWECD-IBGZPJMESA-N
MW449.46 g/mol
LogP3.84
Rot. Bonds8

About (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid (PubChem CID 58994736) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
PubChem CID58994736
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
SMILESCc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H23N3O6/c1-14-6-2-5-9-18(14)26-24(33)27-20-13-16-8-4-3-7-15(16)12-17(20)22(30)25-19(23(31)32)10-11-21(28)29/h2-9,12-13,19H,10-11H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H2,26,27,33)/t19-/m0/s1
InChIKeyQWVFFHQWYYWECD-IBGZPJMESA-N
XLogP3.84
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
CID 11555417
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
2-[(2-methoxycarbonylbenzoyl)amino]pentanedioic acid
CID 108785494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid (CID 58994736) is (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid is Cc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is QWVFFHQWYYWECD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14-6-2-5-9-18(14)26-24(33)27-20-13-16-8-4-3-7-15(16)12-17(20)22(30)25-19(23(31)32)10-11-21(28)29/h2-9,12-13,19H,10-11H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H2,26,27,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 449.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 58994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).