(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid

C24H30N2O5 — CID 45033062

IUPAC(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
SMILESCc1cc(C)c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C24H30N2O5/c1-16-13-17(2)21(18(3)14-16)22(27)26-20(23(28)29)11-7-8-12-25-24(30)31-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,20H,7-8,11-12,15H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyBOBRJWSPRZGIPO-HXUWFJFHSA-N
MW426.51 g/mol
LogP3.89
Rot. Bonds10

About (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid

(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid (PubChem CID 45033062) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
PubChem CID45033062
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
SMILESCc1cc(C)c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C24H30N2O5/c1-16-13-17(2)21(18(3)14-16)22(27)26-20(23(28)29)11-7-8-12-25-24(30)31-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,20H,7-8,11-12,15H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyBOBRJWSPRZGIPO-HXUWFJFHSA-N
XLogP3.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 110191533
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
CID 44586529
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 57147486
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid (CID 45033062) is (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid is Cc1cc(C)c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid?
The InChIKey is BOBRJWSPRZGIPO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16-13-17(2)21(18(3)14-16)22(27)26-20(23(28)29)11-7-8-12-25-24(30)31-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,20H,7-8,11-12,15H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m1/s1.
What are the key properties of (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid?
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 45033062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).