(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

C25H27N3O4 — CID 57423597

IUPAC(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H27N3O4/c1-14(2)21(24(30)31)27-23(29)19-12-17-10-5-6-11-18(17)13-20(19)26-25(32)28-22-15(3)8-7-9-16(22)4/h5-14,21H,1-4H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1
InChIKeyKSCCYVQNUXHIKT-NRFANRHFSA-N
MW433.51 g/mol
LogP4.94
Rot. Bonds6

About (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 57423597) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID57423597
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H27N3O4/c1-14(2)21(24(30)31)27-23(29)19-12-17-10-5-6-11-18(17)13-20(19)26-25(32)28-22-15(3)8-7-9-16(22)4/h5-14,21H,1-4H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1
InChIKeyKSCCYVQNUXHIKT-NRFANRHFSA-N
XLogP4.94
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid
CID 58994832
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (CID 57423597) is (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is KSCCYVQNUXHIKT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-14(2)21(24(30)31)27-23(29)19-12-17-10-5-6-11-18(17)13-20(19)26-25(32)28-22-15(3)8-7-9-16(22)4/h5-14,21H,1-4H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 57423597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).